Summary
IMPPAT Phytochemical identifier: IMPHY011318
Phytochemical name: Semiglabrinol
Synonymous chemical names:semigalbrinol, semiglabrinol
External chemical identifiers:CID:11035494, ZINC:ZINC000059729649
Chemical structure information
SMILES:
O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1InChI:
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/s1InChIKey:
XBKLVCYSINXGAW-RLLQIKCJSA-NDeepSMILES:
O[C@@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6Functional groups:
CO, c=O, cO[C@H](C)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire 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
Chemical structure download