IMPPAT Phytochemical information: 
[2-[2,2-bis[(2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-8-yl]ethyl]-5-hydroxy-3-methoxy-4-methylphenyl] benzoate
[2-[2,2-bis[(2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-8-yl]ethyl]-5-hydroxy-3-methoxy-4-methylphenyl] benzoate
Summary

IMPPAT Phytochemical identifier: IMPHY007956

Phytochemical name: [2-[2,2-bis[(2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-8-yl]ethyl]-5-hydroxy-3-methoxy-4-methylphenyl] benzoate

Synonymous chemical names:
dracoflavan a

External chemical identifiers:
CID:14885877, ZINC:ZINC000085661660, MolPort-044-754-124
Chemical structure information

SMILES:
COc1c(CC(c2c(O)cc(c3c2O[C@@H](CC3)c2ccccc2)OC)c2c(O)cc(c3c2O[C@@H](CC3)c2ccccc2)OC)c(OC(=O)c2ccccc2)cc(c1C)O

InChI:
InChI=1S/C49H46O10/c1-28-36(50)25-43(59-49(53)31-18-12-7-13-19-31)34(46(28)56-4)24-35(44-37(51)26-41(54-2)32-20-22-39(57-47(32)44)29-14-8-5-9-15-29)45-38(52)27-42(55-3)33-21-23-40(58-48(33)45)30-16-10-6-11-17-30/h5-19,25-27,35,39-40,50-52H,20-24H2,1-4H3/t39-,40-/m0/s1

InChIKey:
VOQIJACLUQIMIE-ZAQUEYBZSA-N

DeepSMILES:
COccCCccO)cccc6O[C@@H]CC6))cccccc6))))))))))OC))))))ccO)cccc6O[C@@H]CC6))cccccc6))))))))))OC))))))))cOC=O)cccccc6))))))))ccc6C))O

Functional groups:
cO, cOC, cOC(c)=O
Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccccc1CC(c1cccc2c1OC(c1ccccc1)CC2)c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1CC(C1CCCC2CCC(C3CCCCC3)OC21)C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CC(C1CCCC2CCC(C3CCCCC3)CC21)C1CCCC2CCC(C3CCCCC3)CC21)C1CCCCC1
Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Depsides and depsidones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 0.66

Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT