Summary

IMPPAT Phytochemical identifier: IMPHY009970

Phytochemical name: Lantoic acid

Synonymous chemical names:
lantoic acid, lantoic acid (3,25-epoxy-3alpha, 22beta-dihydroxy-ursa-12-ene-28-oic acid

External chemical identifiers:
CID:134694695

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Chemical structure information

SMILES:
C[C@@H]1C[C@@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]23CC[C@@](OC2)(C1(C)C)O)C(=O)O

InChI:
InChI=1S/C30H46O5/c1-17-15-22(31)29(24(32)33)13-11-26(5)19(23(29)18(17)2)7-8-21-27(26,6)10-9-20-25(3,4)30(34)14-12-28(20,21)16-35-30/h7,17-18,20-23,31,34H,8-16H2,1-6H3,(H,32,33)/t17-,18+,20+,21+,22-,23+,26-,27-,28-,29-,30-/m1/s1

InChIKey:
ZRBDAZDHQBZJQT-PWXAMNOYSA-N

DeepSMILES:
C[C@@H]C[C@@H]O)[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6CC[C@@]OC6))C6C)C))O))))))))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.413

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Chemical structure download