3'-N-debenzoyltaxol (CHEBI:63862)

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CHEBI:63862 - 3'-N-debenzoyltaxol

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ChEBI ID	CHEBI:63862
ChEBI Name	3'-N-debenzoyltaxol
Stars
ASCII Name	3'-N-debenzoyltaxol
Definition	A taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel.
Last Modified	9 July 2025
Submitter	Anne Morgat
Downloads	Molfile

Formula	C40H47NO13
Net Charge	0
Average Mass	749.810
Monoisotopic Mass	749.30474
SMILES	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O)C3(C)C
InChI	InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
InChIKey	DLACRDONFBNRSP-KWIOUIIFSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	3'-N-debenzoyltaxol (CHEBI:63862) has functional parent baccatin III (CHEBI:32898)
	3'-N-debenzoyltaxol (CHEBI:63862) has role metabolite (CHEBI:25212)
	3'-N-debenzoyltaxol (CHEBI:63862) is a acetate ester (CHEBI:47622)
	3'-N-debenzoyltaxol (CHEBI:63862) is a primary amino compound (CHEBI:50994)
	3'-N-debenzoyltaxol (CHEBI:63862) is a taxane diterpenoid (CHEBI:50367)
	3'-N-debenzoyltaxol (CHEBI:63862) is a tetracyclic diterpenoid (CHEBI:52557)
	3'-N-debenzoyltaxol (CHEBI:63862) is conjugate base of 3'-N-debenzoyltaxol(1+) (CHEBI:63863)
Incoming Relation(s)
	3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) has functional parent 3'-N-debenzoyltaxol (CHEBI:63862)
	3'-N-debenzoyltaxol(1+) (CHEBI:63863) is conjugate acid of 3'-N-debenzoyltaxol (CHEBI:63862)

IUPAC Name
(2α,5β,7β,10β,13α)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

Synonyms	Source
13-O-3-phenylisoserinoyl baccatin III	SUBMITTER
3'-N-debenzoylpaclitaxel	ChEBI
3'-debenzoylpaclitaxel	ChEBI
N-debenzoyltaxol	ChemIDplus
N-debenzoylpaclitaxel	ChEBI
13-O-3-Phenylisoserinoyl baccatin III	KEGG COMPOUND

Manual Xrefs	Databases
CPD-9203	MetaCyc
C16524	KEGG COMPOUND
US7053222	Patent

Registry Numbers	Sources
Reaxys:4287446	Reaxys
CAS:133524-70-6	KEGG COMPOUND
CAS:133524-70-6	ChemIDplus

Citations