Summary

IMPPAT Phytochemical identifier: IMPHY012701

Phytochemical name: 13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl

Synonymous chemical names:
ketone, ketone (c29h56o)

External chemical identifiers:
CID:4348752

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Chemical structure information

SMILES:
OC1CCC2(C(=CCC3C2CCC2(C3Cc3c2c(C)nc2c3c(N)c(s2)C(=O)c2ccccc2)C)C1)C

InChI:
InChI=1S/C32H36N2O2S/c1-17-26-22(25-27(33)29(37-30(25)34-17)28(36)18-7-5-4-6-8-18)16-24-21-10-9-19-15-20(35)11-13-31(19,2)23(21)12-14-32(24,26)3/h4-9,20-21,23-24,35H,10-16,33H2,1-3H3

InChIKey:
QBIHXGYLGBTZMN-UHFFFAOYSA-N

DeepSMILES:
OCCCCC=CCCC6CCCC6Ccc5cC)ncc6cN)cs5)C=O)cccccc6)))))))))))))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CO, cC(c)=O, cN, cnc, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1cc2c3c(cnc2s1)C1CCC2C4CCCCC4=CCC2C1C3

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CC2C(NCC3C2CC2C4CCC5CCCCC5C4CCC32)S1

Scaffold Graph level:
CC(C1CCCCC1)C1CC2CCC3C(CC4C5CCC6CCCCC6C5CCC34)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids

NP-Likeness score: 0.595

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Chemical structure download