Summary

IMPPAT Phytochemical identifier: IMPHY000433

Phytochemical name: 3,4-Dihydroexcelsin

Synonymous chemical names:
13,18-dihydroexcelsin

External chemical identifiers:
CID:101232102

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Chemical structure information

SMILES:
CCCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)[C@H](C)C[C@@H]([C@H]1O)O)C)(OC3)O)C

InChI:
InChI=1S/C26H40O9/c1-6-7-11(2)21(30)35-18-17-13(4)19(28)26(32)23-24(5)14(12(3)8-15(27)20(24)29)9-16(34-22(18)31)25(17,23)10-33-26/h11-20,23,27-29,32H,6-10H2,1-5H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20-,23-,24-,25+,26+/m1/s1

InChIKey:
ISKAQULRAKKTGV-AMUZVUSFSA-N

DeepSMILES:
CCCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)[C@H]C)C[C@@H][C@H]6O))O)))))C)))OC7))O))))))))))))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3OCC24C(CC2CCCCC2C34)O1

Scaffold Graph/Node level:
OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1

Scaffold Graph level:
CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.344

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Chemical structure download