Summary

IMPPAT Phytochemical identifier: IMPHY004071

Phytochemical name: Sarmentologenin [German]

Synonymous chemical names:
sarmentologenin

External chemical identifiers:
CID:3032514

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Chemical structure information

SMILES:
OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C2(O)CC[C@@H]1C1=CC(=O)OC1)C)O

InChI:
InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23?/m0/s1

InChIKey:
MLPFCOJXAGAUJR-AWGOJDDQSA-N

DeepSMILES:
OC[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10[C@H]O)C[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O

Functional groups:
CC1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)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: Cardenolides

NP-Likeness score: 3.366

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Chemical structure download