simotaxel (CHEBI:752596)

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CHEBI:752596 - simotaxel

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ChEBI ID	CHEBI:752596
ChEBI Name	simotaxel
Stars
Last Modified	29 June 2026
Submitter	ChEMBL
Downloads	Molfile

Formula	C46H57NO15S
Net Charge	0
Average Mass	896.021
Monoisotopic Mass	895.34489
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)c4cccs4)C(C)=C([C@@H](OC(=O)C4CCCC4)C(=O)[C@]1(C)[C@@H](O)C[C@@]1([H])OC[C@@]21OC(C)=O)C3(C)C
InChI	InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
InChIKey	SLGIWUWTSWJBQE-VLCCYYTCSA-N

Roles Classification

antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	simotaxel (CHEBI:752596) has role antineoplastic agent (CHEBI:35610)
	simotaxel (CHEBI:752596) is a taxane diterpenoid (CHEBI:50367)

INN	Source
simotaxel	WHO MedNet

Synonym	Source
MST-997	ChEMBL