Summary

IMPPAT Phytochemical identifier: IMPHY012341

Phytochemical name: Helicterilic acid

Synonymous chemical names:
helicterilic acid

External chemical identifiers:
CID:128138

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(COC(=O)c1ccccc1)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI:
InChI=1S/C39H54O6/c1-25(40)45-31-16-17-36(6)29(35(31,4)5)15-18-37(7)30(36)14-13-27-28-23-34(2,3)19-20-38(28,33(42)43)21-22-39(27,37)24-44-32(41)26-11-9-8-10-12-26/h8-13,28-31H,14-24H2,1-7H3,(H,42,43)/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1

InChIKey:
SWHPMVMCXJNDBZ-JZYPULJSSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6COC=O)cccccc6)))))))))CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1

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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: 2.619

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Chemical structure download