Summary

IMPPAT Phytochemical identifier: IMPHY002034

Phytochemical name: Astilbic acid

Synonymous chemical names:
astilbic acid

External chemical identifiers:
CID:12016586, ZINC:ZINC000040762863, SureChEMBL:SCHEMBL22235231

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Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C(=O)O

InChI:
InChI=1S/C30H48O4/c1-25(2)12-13-27(5)14-15-30(24(33)34)18(19(27)16-25)8-9-21-28(6)11-10-22(32)26(3,4)23(28)20(31)17-29(21,30)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30+/m0/s1

InChIKey:
LUJTWDWEYNWTBP-USPQCQLHSA-N

DeepSMILES:
O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))CC=C[C@]6CC[C@@][C@H]6CCCC6))C)C))))C))))C=O)O

Functional groups:
CC(=O)O, 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: 3.252

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Chemical structure download