Summary

IMPPAT Phytochemical identifier: IMPHY010649

Phytochemical name: Hirsudiol

Synonymous chemical names:
hirsudiol

Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C

InChI:
InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28+,29-,30-/m1/s1

InChIKey:
OVPNXMAUIWWJFL-XEGXGYEPSA-N

DeepSMILES:
O[C@@H]C[C@@]C)[C@H]C[C@@H]6O))C)C))CC[C@@][C@@H]6CCC=CCCC)C)CC[C@@]6CC[C@@]%14%10C))))C)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.03

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Chemical structure download