(+)-Tephrorin B
PubChem CID: 10624721
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| Compound Synonyms | (+)-Tephrorin B, CHEBI:66200, (3S,4S)-4-[(2S)-3,4-dihydro-7-hydroxy-4-oxo-2-phenyl-2H-1-benzopyran-8-yl]tetrahydro-2,2-dimethyl-3-furanyl(2E)-3-phenyl-2-propenoate, [(3S,4S)-4-[(2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] (E)-3-phenylprop-2-enoate, ((3S,4S)-4-((2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl)-2,2-dimethyloxolan-3-yl) (E)-3-phenylprop-2-enoate, (3S,4S)-4-((2S)-3,4-Dihydro-7-hydroxy-4-oxo-2-phenyl-2H-1-benzopyran-8-yl)tetrahydro-2,2-dimethyl-3-furanyl(2E)-3-phenyl-2-propenoate, (3S,4S)-4-((2S)-3,4-Dihydro-7-hydroxy-4-oxo-2-phenyl-2H-1-benzopyran-8-yl)tetrahydro-2,2-dimethyl-3-furanyl(2E)-3-phenyl-2-propenoic acid, (3S,4S)-4-[(2S)-3,4-Dihydro-7-hydroxy-4-oxo-2-phenyl-2H-1-benzopyran-8-yl]tetrahydro-2,2-dimethyl-3-furanyl(2E)-3-phenyl-2-propenoic acid, LMPK12140009, Q27134736, 261767-63-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CO[C@H][C@H]COC5C)C))))ccO)cccc6O[C@@H]CC6=O)))cccccc6)))))))))))))))))/C=C/cccccc6 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1COCC1C1CCCC2C(O)CC(C3CCCCC3)OC21 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4S)-4-[(2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COCC1c1cccc2c1OC(c1ccccc1)CC2=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBEVDWJGVNNOGT-NTWNTOQNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.406 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.739 |
| Synonyms | (+)-tephrorin b |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c/C=C/C(=O)OC, cC(C)=O, cO, cOC |
| Compound Name | (+)-Tephrorin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.898897600000001 |
| Inchi | InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1 |
| Smiles | CC1([C@H]([C@H](CO1)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)OC(=O)/C=C/C5=CC=CC=C5)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all