Summary

IMPPAT Phytochemical identifier: IMPHY000637

Phytochemical name: Mollugogenol D

Synonymous chemical names:
mollugogenol d

External chemical identifiers:
CID:101277315

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Chemical structure information

SMILES:
CCOC(C1(O)CC[C@]2([C@H]1[C@@H](O)C[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C)(C)C

InChI:
InChI=1S/C32H56O4/c1-10-36-27(4,5)32(35)18-17-29(7)23-12-11-22-28(6)15-14-24(34)26(2,3)21(28)13-16-30(22,8)31(23,9)19-20(33)25(29)32/h20-25,33-35H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25+,28-,29+,30+,31+,32?/m0/s1

InChIKey:
QLEJDILGPWSSKZ-NCZVVGRQSA-N

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

Functional groups:
CO, COC

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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: 2.606

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Chemical structure download