Summary

IMPPAT Phytochemical identifier: IMPHY011591

Phytochemical name: Dammarenediol II

Synonymous chemical names:
(20s)-dammer-24-ene-3beta,20-diol, dammarenediol, dammarenediol ii, dammarenediol iis, dammarenediol-ii, dammarenediol-iis

External chemical identifiers:
CID:10895555, ChEMBL:CHEMBL478945, ChEBI:62416, ZINC:ZINC000005158745, SureChEMBL:SCHEMBL6702114, MolPort-035-706-357

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Chemical structure information

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

InChI:
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1

InChIKey:
NLHQJXWYMZLQJY-TXNIMPHESA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.031

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Chemical structure download