The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016
Preferred Name

docetaxel anhydrous

Synonyms

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Docetaxel

TXL

C43H53NO14

4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol

Docetaxel anhydrous

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel

ID

http://purl.obolibrary.org/obo/CHEBI_4672

AHFScode

10:00.00

ATCCode

L01CD02

CASRN

114977-28-5

DBBrand

taxotere

docefrez

DBname

docetaxel

DBSynonym

docetaxel anhydrous

txl

docetaxel, trihydrate

rp-6976

Definition

A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group.

has pharmacological target

http://purl.obolibrary.org/obo/dinto_1696

http://purl.obolibrary.org/obo/dinto_0915

http://purl.obolibrary.org/obo/dinto_1698

http://purl.obolibrary.org/obo/dinto_0396

has role

http://purl.obolibrary.org/obo/CHEBI_35610

http://purl.obolibrary.org/obo/CHEBI_38068

http://purl.obolibrary.org/obo/CHEBI_47868

InChI

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

InChIKey

InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N

induces

http://purl.obolibrary.org/obo/dinto_0285

inhibits

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_0285

is metabolised by

http://purl.obolibrary.org/obo/dinto_1956

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_0285

is transported by

http://purl.obolibrary.org/obo/dinto_1973

http://purl.obolibrary.org/obo/dinto_2828

http://purl.obolibrary.org/obo/dinto_0883

http://purl.obolibrary.org/obo/dinto_1977

http://purl.obolibrary.org/obo/dinto_1824

http://purl.obolibrary.org/obo/dinto_0887

http://purl.obolibrary.org/obo/dinto_1440

label

docetaxel anhydrous

may interact with

http://purl.obolibrary.org/obo/dinto_DB00199

http://purl.obolibrary.org/obo/dinto_DB01420

http://purl.obolibrary.org/obo/dinto_DB01026

http://purl.obolibrary.org/obo/dinto_DB00976

http://purl.obolibrary.org/obo/CHEBI_31355

http://purl.obolibrary.org/obo/dinto_DB00385

http://purl.obolibrary.org/obo/CHEBI_7789

http://purl.obolibrary.org/obo/dinto_DB01369

http://purl.obolibrary.org/obo/dinto_DB00072

http://purl.obolibrary.org/obo/CHEBI_499361

http://purl.obolibrary.org/obo/dinto_DB00624

http://purl.obolibrary.org/obo/dinto_DB00683

http://purl.obolibrary.org/obo/dinto_DB00582

http://purl.obolibrary.org/obo/CHEBI_31739

http://purl.obolibrary.org/obo/CHEBI_27899

prefixIRI

obo2:CHEBI_4672

prefLabel

docetaxel anhydrous

related with

http://purl.obolibrary.org/obo/dinto_1696

http://purl.obolibrary.org/obo/dinto_2099

http://purl.obolibrary.org/obo/dinto_0915

http://purl.obolibrary.org/obo/dinto_1698

http://purl.obolibrary.org/obo/dinto_0396

SMILES

[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

Synonym

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Docetaxel

TXL

C43H53NO14

4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol

Docetaxel anhydrous

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel

xref

Wikipedia:Docetaxel

Wikipedia:http://en.wikipedia.org/wiki/Docetaxel

ChemSpider:130581

PharmGKB:PA449383

Drugs.com:http://www.drugs.com/cdi/docetaxel.html

CASRN:114977-28-5

PubChem Compound:148124

Patent:US4814470

ChEMBL:109097

National Drug Code Directory:0075-8001-80

DrugBank:DB01248

Beilstein:4290183

KEGG COMPOUND:C11231

Patent:EP253738

KEGG DRUG:D07866

ChEBI:4672

Drugs Product Database (DPD):2177080

PubChem Substance:46506766

RxList:http://www.rxlist.com/cgi/generic3/docetaxel.htm

subClassOf

http://purl.obolibrary.org/obo/dinto_000055

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http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C61734 NCIT LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C61734 NCIT LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C61734 NCIT LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 BIOMODELS LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 BIOMODELS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_4672 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_4672 CHEBI SAME_URI
http://purl.bioontology.org/ontology/RXNORM/1299922 RXNORM LOOM
http://purl.bioontology.org/ontology/NDDF/005188 NDDF LOOM