Summary

IMPPAT Phytochemical identifier: IMPHY008869

Phytochemical name: Hedragonic acid

Synonymous chemical names:
hedragonic acid

External chemical identifiers:
CID:125114857, ZINC:ZINC000261492335

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H]([C@@H]1C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI:
InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19-,21-,23+,26-,27+,28+,29-/m0/s1

InChIKey:
USBFNWRNJYBPQP-QUHUENHGSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: 3.272

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Chemical structure download