Summary

IMPPAT Phytochemical identifier: IMPHY011318

Phytochemical name: Semiglabrinol

Synonymous chemical names:
semigalbrinol, semiglabrinol

External chemical identifiers:
CID:11035494, ZINC:ZINC000059729649

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Chemical structure information

SMILES:
O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1

InChI:
InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19-,20+/m1/s1

InChIKey:
XBKLVCYSINXGAW-RLLQIKCJSA-N

DeepSMILES:
O[C@@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6

Functional groups:
CO, c=O, cO[C@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.775

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Chemical structure download