Preferred Name

paclitaxel

Synonyms

TAXOL

5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine

taxol

(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester

4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate

Paclitaxel

Taxol A

Definitions

A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark.

ID

http://purl.obolibrary.org/obo/CHEBI_45863

charge

0

database_cross_reference

PDBeChem:TA1

KNApSAcK:C00002365

KEGG:C07394

CAS:33069-62-4

Drug_Central:2044

Wikipedia:Paclitaxel

DrugBank:DB01229

KEGG:D00491

definition

A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark.

formula

C47H51NO14

has functional parent

http://purl.obolibrary.org/obo/CHEBI_32898

has role

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

http://purl.obolibrary.org/obo/CHEBI_25212

http://purl.obolibrary.org/obo/CHEBI_77746

http://purl.obolibrary.org/obo/CHEBI_61950

has_alternative_id

CHEBI:7887

CHEBI:45862

has_exact_synonym

4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate

Paclitaxel

has_obo_namespace

chebi_ontology

has_related_synonym

TAXOL

5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine

taxol

(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester

Taxol A

id

CHEBI:45863

in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR

inchi

InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

inchikey

RCINICONZNJXQF-MZXODVADSA-N

label

paclitaxel

mass

853.90618

monoisotopicmass

853.33096

notation

CHEBI:45863

prefLabel

paclitaxel

smiles

[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C

treeView

http://purl.obolibrary.org/obo/CHEBI_50367

http://purl.obolibrary.org/obo/CHEBI_52557

subClassOf

http://purl.obolibrary.org/obo/CHEBI_50367

http://purl.obolibrary.org/obo/CHEBI_52557

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