docetaxel anhydrous

CHEBI:4672 ·resolve ·ANTIPROTOZOAL ·EXACT SEEDED

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. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:2468 CHEBI:2468
CHEBI:52557 CHEBI:52557

Chemical structure

Computed structure properties
Molecular formula	C43H53NO14
Charge	0
Average mass	807.89 Da
Monoisotopic mass	807.34661 Da
Source	ChEBI
InChIKey	ZDZOTLJHXYCWBA-VCVYQWHSSA-N

SMILES

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

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

Also called

4-(acetyloxy)-13α-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7β,10β-trihydroxy-9-oxo-5β,20-epoxytax-11-en-2α-yl benzoate (EXACT_SYNONYM)— chebi
Docetaxel (EXACT_SYNONYM)— chebi
Docetaxel anhydrous (EXACT_SYNONYM)— chebi
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel (EXACT_SYNONYM)— chebi
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol (EXACT_SYNONYM)— chebi
TXL (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

beilstein:4290183
cas:114977-28-5
drugbank:DB01248
kegg.compound:C11231
kegg.drug:D07866
patent:EP253738
patent:US4814470
pdb-ccd:TXL
wikipedia.en:Docetaxel

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:38068 CHEBI:38068

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:4672`	docetaxel anhydrous	`antibioticmech:chebi-d0fa0b5650`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.