Summary

IMPPAT Phytochemical identifier: IMPHY005771

Phytochemical name: Hancockinol

Synonymous chemical names:
hancokinol

External chemical identifiers:
CID:195707, ZINC:ZINC000031542827

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Chemical structure information

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

InChI:
InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1

InChIKey:
UVFOSIJDDUBTBX-NPUOQVLBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Adianane triterpenoids, Lupane triterpenoids

NP-Likeness score: 3.233

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Chemical structure download