Summary

IMPPAT Phytochemical identifier: IMPHY008592

Phytochemical name: Neohecogenin

Synonymous chemical names:
neohecogenin

External chemical identifiers:
CID:90473944, ZINC:ZINC000585138920

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Chemical structure information

SMILES:
C[C@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C)C

InChI:
InChI=1S/C28H44O4/c1-16-8-11-28(31-15-16)17(2)24-26(4,32-28)14-22-20-7-6-18-12-19(29)9-10-25(18,3)21(20)13-23(30)27(22,24)5/h16-22,24,29H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-,26-,27+,28+/m0/s1

InChIKey:
PSLDGUSFVAQHTC-NKLIXHLWSA-N

DeepSMILES:
C[C@H]CC[C@@]OC6))O[C@@][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C)))C

Functional groups:
CC(C)=O, CO, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.653

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Chemical structure download