Summary

IMPPAT Phytochemical identifier: IMPHY016842

Phytochemical name: Sclerodione

Synonymous chemical names:
sclerodione

External chemical identifiers:
CID:13786700, ZINC:ZINC000014693087

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Chemical structure information

SMILES:
C[C@@H]1Oc2c(C1(C)C)c(O)c1c3c2c(C)cc(c3C(=O)C1=O)O

InChI:
InChI=1S/C18H16O5/c1-6-5-8(19)10-11-9(6)17-13(18(3,4)7(2)23-17)14(20)12(11)16(22)15(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1

InChIKey:
NHLBJUZHBDCHJJ-ZETCQYMHSA-N

DeepSMILES:
C[C@@H]OccC5C)C))cO)ccc6cC)ccc6C=O)C9=O))))O

Functional groups:
cC(=O)C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)c2cc3c(c4cccc1c24)OCC3

Scaffold Graph/Node level:
OC1C(O)C2CC3CCOC3C3CCCC1C23

Scaffold Graph level:
CC1C(C)C2CC3CCCC3C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives

NP-Likeness score: 2.068

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Chemical structure download