Summary

IMPPAT Phytochemical identifier: IMPHY005125

Phytochemical name: Lactupicrin

Synonymous chemical names:
lactucopicrin, lactupicrin

External chemical identifiers:
CID:174880, ChEBI:90275, ZINC:ZINC000015110381, SureChEMBL:SCHEMBL14215977, MolPort-001-740-751

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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)C3=C)OC(=O)Cc1ccc(cc1)O

InChI:
InChI=1S/C23H22O7/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/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1

InChIKey:
UMVSOHBRAQTGQI-XGARDCMYSA-N

DeepSMILES:
OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))OC=O)Ccccccc6))O

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3C=CC(=O)C3=CCC(OC(=O)Cc3ccccc3)C12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCC(O)C3CCC(OC(O)CC3CCCCC3)C12

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2C(C)CCC2C2CC(C)C(C)C12

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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: 2.359

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Chemical structure download