Summary

IMPPAT Phytochemical identifier: IMPHY015759

Phytochemical name: Isocryptotanshinone

Synonymous chemical names:
isocryptotanshinone

External chemical identifiers:
CID:626608, MolPort-039-339-236

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Chemical structure information

SMILES:
CC1COC2=C1C(=O)c1c(C2=O)c2CCCC(c2cc1)(C)C

InChI:
InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3

InChIKey:
VUIHARLRBGHPEA-UHFFFAOYSA-N

DeepSMILES:
CCCOC=C5C=O)ccC6=O))cCCCCc6cc%10)))C)C

Functional groups:
O=C1ccC(=O)C2=C1CCO2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(OCC2)C(=O)c2c1ccc1c2CCCC1

Scaffold Graph/Node level:
OC1C2CCOC2C(O)C2C3CCCCC3CCC12

Scaffold Graph level:
CC1C2CCCC2C(C)C2C3CCCCC3CCC12

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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, Terpenoids

NP Classifier Superclass: Naphthalenes, Diterpenoids

NP Classifier Class: Abietane diterpenoids, Naphthoquinones

NP-Likeness score: 2.248

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Chemical structure download