Chelist Moleculee
cas:33069-62-4
einecs:608-826-9
smiles:CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
name:Benzenepropanoic Acid, ?-(Benzoylamino)-?-Hydroxy-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-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
MW:853.9061
formula:C47H51NO14
InChi:
InChiKey:
SMARTS:
Other names
Taxol

Search by similarity
Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
FP6 ReProTect (133): Test chemicals used for the development of in vitro tests within the FP6 project .ReProTect (EU Research Projects)
In vitro genotoxicity (72): Updated recommended lists of genotoxic and non-genotoxic chemicals for assessment of the performance of new or improved genotoxicity tests (Method Validation)
ESNATS (56): Compound selection for in vitro modeling of developmental neurotoxicity (EU Research Projects)