Summary

IMPPAT Phytochemical identifier: IMPHY001575

Phytochemical name: 9-Dehydrohecogenin

Synonymous chemical names:
9(11)-dehydrohecogenin, 9,11-dehydrohecogenin, 9-dehydrohecogenin, hecogenin, 9-dehydro, δ9(11)-dehydrohecogenin

External chemical identifiers:
CID:15011079, ChEMBL:CHEMBL4286279, ZINC:ZINC000070691824, SureChEMBL:SCHEMBL17424618

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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)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19-,21+,22+,24+,25+,26-,27-/m1/s1

InChIKey:
YLZUMNXGXFXZNQ-SMCBIBCGSA-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)CC[C@@H]C6)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: 3.349

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Chemical structure download