Summary

IMPPAT Phytochemical identifier: IMPHY010690

Phytochemical name: Lup-20(29)-en-3,27-diol

Synonymous chemical names:
lup-20(29)-en-3,27-diol

Chemical structure information

SMILES:
OC[C@@]12CC[C@@]3([C@@H]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(C2(C)C)O)[C@@H](CC3)C(=C)C)C

InChI:
InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24?,25+,27+,28-,29+,30-/m0/s1

InChIKey:
XHOGEOQSRLNKKB-NJDCXSRYSA-N

DeepSMILES:
OC[C@@]CC[C@@][C@@H][C@H]6CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CCCC6C)C))O)))))))))))))[C@@H]CC5))C=C)C))))C

Functional groups:
C=C(C)C, 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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.226

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Chemical structure download