Summary

IMPPAT Phytochemical identifier: IMPHY010964

Phytochemical name: Dammarane

Synonymous chemical names:
dammarane

External chemical identifiers:
CID:9548714, ChEBI:36488, ZINC:ZINC000059588956, SureChEMBL:SCHEMBL333437

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Chemical structure information

SMILES:
CC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C

InChI:
InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1

InChIKey:
OORMXZNMRWBSTK-LGFJJATJSA-N

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

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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: 2.42

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Chemical structure download