Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009720

Phytochemical name: (1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one

Synonymous chemical names:
(1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one, ebeinone

External chemical identifiers:
CID:CID_180322

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CCC1=C2CN2C[C@H](C)CC[C@H]2[C@@H]1C)C

InChI:
InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1

InChIKey:
ICSCULPVAJQROK-ILIONMCUSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CCC=C6CNC[C@H]C)CC[C@H]6[C@@H]%10C)))))))))))))))))))))C

Functional groups:
CO, CC(=O)C, CC(=C(C)C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4=C(CN5CCCCC5C4)C3CC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids, Terpenoid alkaloids

NP-Likeness score: 2.622

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Chemical structure download