Summary

IMPPAT Phytochemical identifier: IMPHY002285

Phytochemical name: Dehydroatalantin

Synonymous chemical names:
dehydroatalantin

External chemical identifiers:
CID:101281327

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Chemical structure information

SMILES:
COC(=O)/C=C/[C@@]12COC(C1C(=O)C(=O)[C@@]1(C2CC[C@@]2([C@]31OC3C(=O)O[C@H]2c1ccoc1)C)C)(C)C

InChI:
InChI=1S/C27H30O9/c1-23(2)18-17(29)19(30)25(4)15(26(18,13-34-23)10-7-16(28)32-5)6-9-24(3)20(14-8-11-33-12-14)35-22(31)21-27(24,25)36-21/h7-8,10-12,15,18,20-21H,6,9,13H2,1-5H3/b10-7+/t15?,18?,20-,21?,24-,25-,26-,27+/m0/s1

InChIKey:
LDDPNRPNOHWFQH-XVHSPFGVSA-N

DeepSMILES:
COC=O)/C=C/[C@@]COCC5C=O)C=O)[C@@]C9CC[C@@][C@@]6OC3C=O)O[C@H]7cccoc5)))))))))))C)))))C)))))C)C

Functional groups:
CC(=O)C(C)=O, COC, COC(=O)/C=C/C, C[C@]12CCOC(=O)C1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)C2C(CCC3C(c4ccoc4)OC(=O)C4OC432)C2COCC12

Scaffold Graph/Node level:
OC1OC(C2CCOC2)C2CCC3C4COCC4C(O)C(O)C3C23OC13

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC4C(C)C(C)C3C23CC13

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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: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.642

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Chemical structure download