Summary

IMPPAT Phytochemical identifier: IMPHY007347

Phytochemical name: Microphyllone

Synonymous chemical names:
microphyllone

External chemical identifiers:
CID:9928360, ZINC:ZINC000014594117

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Chemical structure information

SMILES:
CC(=CC[C@]12C(=O)C=CC(=O)[C@]32CC(=C[C@@H]1c1c3c(O)ccc1O)C)C

InChI:
InChI=1S/C22H22O4/c1-12(2)8-9-21-14-10-13(3)11-22(21,18(26)7-6-17(21)25)20-16(24)5-4-15(23)19(14)20/h4-8,10,14,23-24H,9,11H2,1-3H3/t14-,21-,22-/m1/s1

InChIKey:
PDQBHONFOHDGLI-KHIBUBOWSA-N

DeepSMILES:
CC=CC[C@@]C=O)C=CC=O)[C@@]6CC=C[C@@H]%10cc7cO)ccc6O)))))))))C)))))))))))C

Functional groups:
CC(C)=CC, CC=C(C)C, O=C1C=CC(=O)CC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C23CC=CC(c4ccccc42)C13

Scaffold Graph/Node level:
OC1CCC(O)C23CCCC(C4CCCCC42)C13

Scaffold Graph level:
CC1CCC(C)C23CCCC(C4CCCCC42)C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Fluorenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP-Likeness score: 2.607

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Chemical structure download