Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011710

Phytochemical name: Lantadene D

Synonymous chemical names:
Lantadene D, lantadene d, 22β-isobutyroyloxy-3-oxo-olean-12-en-28-oic acids(lantadene d)

External chemical identifiers:
CID:CID_15143722, ChEMBL:CHEMBL507802, ZINC:ZINC000042833784

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Chemical structure information

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

InChI:
InChI=1S/C34H52O5/c1-20(2)27(36)39-26-19-29(3,4)18-22-21-10-11-24-31(7)14-13-25(35)30(5,6)23(31)12-15-33(24,9)32(21,8)16-17-34(22,26)28(37)38/h10,20,22-24,26H,11-19H2,1-9H3,(H,37,38)/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1

InChIKey:
JJOWBVSGDGLUKQ-SBFMVFAKSA-N

DeepSMILES:
CCC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O))))))))))C

Functional groups:
CC(=O)OC, CC(=O)O, CC=C(C)C, CC(=O)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: 3.143

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Chemical structure download