Summary

IMPPAT Phytochemical identifier: IMPHY014235

Phytochemical name: Yunnacoranarin-D

Synonymous chemical names:
yunnacoronarin d

External chemical identifiers:
CID:12187321, ChEMBL:CHEMBL511204, ZINC:ZINC000015164705

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Chemical structure information

SMILES:
OCC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C

InChI:
InChI=1S/C20H26O3/c1-19(2)8-4-9-20(3)16(6-5-14-7-10-23-13-14)15(12-21)11-17(22)18(19)20/h5-7,10-11,13,16,18,21H,4,8-9,12H2,1-3H3/b6-5+/t16-,18-,20+/m0/s1

InChIKey:
WXFNTSIVLQOLIB-CMJFGQFFSA-N

DeepSMILES:
OCC=CC=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C

Functional groups:
CC(C)=CC(C)=O, CO, c/C=C/C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C=Cc2ccoc2)C2CCCCC12

Scaffold Graph/Node level:
OC1CCC(CCC2CCOC2)C2CCCCC12

Scaffold Graph level:
CC1CCC(CCC2CCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.766

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Chemical structure download