Summary

IMPPAT Phytochemical identifier: IMPHY003686

Phytochemical name: Withametelin E

Synonymous chemical names:
withametelin e

External chemical identifiers:
CID:101630647, ZINC:ZINC000169477697

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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)[C@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C

InChI:
InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1

InChIKey:
ZYXVOZNURJLMFP-IBLUKMDJSA-N

DeepSMILES:
OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)[C@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C

Functional groups:
CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)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: 3.796

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Chemical structure download