Summary

IMPPAT Phytochemical identifier: IMPHY011452

Phytochemical name: (1R,2S,6S,9R,10R,11R,14S,15S,18S,20S,23R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

Synonymous chemical names:
delavinone

External chemical identifiers:
CID:131801351

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1C2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@@H]2[C@@H]1C)C

InChI:
InChI=1S/C27H43NO2/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/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23?,24+,25+,27+/m0/s1

InChIKey:
MWBJDDYEYGDWCZ-BXMJIADCSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)C=O)C[C@@H]C6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@@H]6[C@@H]%10C)))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12

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: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.571

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Chemical structure download