Summary

IMPPAT Phytochemical identifier: IMPHY001411

Phytochemical name: [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropic

Synonymous chemical names:
hippocaesculin

External chemical identifiers:
CID:44559628, ChEMBL:CHEMBL502209, ZINC:ZINC000049889124

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Chemical structure information

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

InChI:
InChI=1S/C40H62O8/c1-12-22(3)33(45)47-31-32(48-34(46)23(4)13-2)40(21-41)25(20-35(31,5)6)24-14-15-27-37(9)18-17-28(42)36(7,8)26(37)16-19-38(27,10)39(24,11)29(43)30(40)44/h12-14,25-32,41-44H,15-21H2,1-11H3/b22-12+,23-13-/t25-,26-,27+,28-,29-,30+,31-,32-,37-,38+,39-,40-/m0/s1

InChIKey:
FWXLVXABZRYLST-XUOZYSPWSA-N

DeepSMILES:
C/C=CC=O)O[C@H][C@H]OC=O)/C=C/C))/C))))CC)C)C[C@@H][C@@]6CO))[C@H]O)[C@H]O)[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, C/C=C(C)C(=O)OC, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.988

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Chemical structure download