Summary

IMPPAT Phytochemical identifier: IMPHY007950

Phytochemical name: Diplopterol

Synonymous chemical names:
diplopterol, hydroxyhopane

External chemical identifiers:
CID:164874, ChEMBL:CHEMBL2448591, ChEBI:36484, ZINC:ZINC000001863676, SureChEMBL:SCHEMBL3201011

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Chemical structure information

SMILES:
C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C

InChI:
InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

InChIKey:
PNJBOAVCVAVRGR-UDCAXGDQSA-N

DeepSMILES:
C[C@]CC[C@@H][C@@H]5CC[C@@][C@@H]9CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))CO)C)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.367

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Chemical structure download