Summary

IMPPAT Phytochemical identifier: IMPHY002561

Phytochemical name: 11beta,13-Dihydrolactucopicrin

Synonymous chemical names:
11(s),13-dihydrolactucopicrin, 11,13-dihydrolactucopicrin

External chemical identifiers:
CID:14565842, ChEBI:90283, ZINC:ZINC000238742945

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Chemical structure information

SMILES:
OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)Cc1ccc(cc1)O

InChI:
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1

InChIKey:
ICJJPTZLMALYBH-ZUQDHHQASA-N

DeepSMILES:
OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))OC=O)Ccccccc6))O

Functional groups:
CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC=C2C(=O)C=CC2C2OC(=O)CC12

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CCC2C(O)CCC2C2OC(O)CC12

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2C(C)CCC2C2CC(C)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.192

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Chemical structure download