Summary

IMPPAT Phytochemical identifier: IMPHY014170

Phytochemical name: 9-Dehydromanogenin

Synonymous chemical names:
9-dehydromanogenin

External chemical identifiers:
CID:10411216, ZINC:ZINC000095910374

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@](C1=CC2=O)(C)C[C@H]([C@@H](C3)O)O)C

InChI:
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15+,16+,17-,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1

InChIKey:
LXLRCWVAWYFQIU-BOJOXNMBSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@]C6=CC%10=O))))C)C[C@H][C@@H]C6)O))O)))))))))C

Functional groups:
CC(=O)C=C(C)C, CO, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12

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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: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.466

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Chemical structure download