Summary

IMPPAT Phytochemical identifier: IMPHY006738

Phytochemical name: (1S,16R,18S)-6-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde

Synonymous chemical names:
isopinnatal

External chemical identifiers:
CID:390665, ChEMBL:CHEMBL1991661

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Chemical structure information

SMILES:
O=C[C@@]1(C)C2CC[C@@]3(C2C=C2[C@]1(O3)C(=O)c1c(C2=O)cc(cc1)O)C

InChI:
InChI=1S/C20H18O5/c1-18(9-21)13-5-6-19(2)14(13)8-15-16(23)12-7-10(22)3-4-11(12)17(24)20(15,18)25-19/h3-4,7-9,13-14,22H,5-6H2,1-2H3/t13?,14?,18-,19+,20-/m0/s1

InChIKey:
NMLFNFAGOHGLMD-GVFSZWDCSA-N

DeepSMILES:
O=C[C@@]C)CCC[C@@]C5C=C[C@]9O6)C=O)ccC6=O))cccc6))O))))))))))C

Functional groups:
CC=O, COC, cC(=O)C(C)=CC, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC3C4CCC3OC2(C4)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C23CC4CCC(O2)C4CC13

Scaffold Graph level:
CC1C2CCCCC2C(C)C23CC4CCC(C2)C4CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.932

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Chemical structure download