Summary

IMPPAT Phytochemical identifier: IMPHY001455

Phytochemical name: Danshenxinkun A

Synonymous chemical names:
tanshinone vis

External chemical identifiers:
CID:149138, FDASRS:I91BP9H8PF

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Chemical structure information

SMILES:
OCC(C1=C(O)c2c(C(=O)C1=O)c1cccc(c1cc2)C)C

InChI:
InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3

InChIKey:
GRGPQNRHXNRJFL-UHFFFAOYSA-N

DeepSMILES:
OCCC=CO)ccC=O)C6=O)))cccccc6cc%10)))C))))))))))C

Functional groups:
CC1=C(O)ccC(=O)C1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccc3ccccc3c2C1=O

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1C

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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: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.15

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Chemical structure download