Dracoflavan A
PubChem CID: 14885877
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| Compound Synonyms | Dracoflavan A, 132185-42-3, [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, AKOS040736008, FS-7898, 2-(2,2-Bis((S)-7-hydroxy-5-methoxy-2-phenylchroman-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-1-benzopyran-8-yl]ethyl}-5-hydroxy-3-methoxy-4-methylphenyl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1CC(C1CCCC2CCC(C3CCCCC3)CC21)C1CCCC2CCC(C3CCCCC3)CC21)C1CCCCC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | COccCCccO)cccc6O[C@@H]CC6))cccccc6))))))))))OC))))))ccO)cccc6O[C@@H]CC6))cccccc6))))))))))OC))))))))cOC=O)cccccc6))))))))ccc6C))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Depsides and depsidones |
| Scaffold Graph Node Level | OC(OC1CCCCC1CC(C1CCCC2CCC(C3CCCCC3)OC21)C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac 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 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H46O10 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1CC(c1cccc2c1OC(c1ccccc1)CC2)c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1 |
| Inchi Key | VOQIJACLUQIMIE-ZAQUEYBZSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | dracoflavan a |
| Esol Class | Insoluble |
| Functional Groups | cO, cOC, cOC(c)=O |
| Compound Name | Dracoflavan A |
| Exact Mass | 794.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 794.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Smiles | CC1=C(C(=C(C=C1O)OC(=O)C2=CC=CC=C2)CC(C3=C4C(=C(C=C3O)OC)CC[C@H](O4)C5=CC=CC=C5)C6=C7C(=C(C=C6O)OC)CC[C@H](O7)C8=CC=CC=C8)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Reference:ISBN:9788185042145