Summary

IMPPAT Phytochemical identifier: IMPHY011078

Phytochemical name: Sominone

Synonymous chemical names:
1α,3β,27-trihydroxy-22r-with a-5,24-dienolide (sominone), sominone

External chemical identifiers:
CID:44249449, ChEMBL:CHEMBL3234470, SureChEMBL:SCHEMBL13429030

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Chemical structure information

SMILES:
OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)[C@@H](O)C[C@@H](C2)O)C

InChI:
InChI=1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3/t16-,18+,19-,21+,22-,23-,24+,25-,27+,28-/m0/s1

InChIKey:
FYYIHVSEGVWNCF-RMDUJBCISA-N

DeepSMILES:
OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)[C@@H]O)C[C@@H]C6)O)))))))))))))))))C

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4CCCCC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4CCCCC4CCC23)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.411

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Chemical structure download