[(12S,15R,16R)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate
PubChem CID: 182678
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| Compound Synonyms | (-)-Semiglabrin, 51787-32-7, DTXSID30966105, 9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-10-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=O)O[C@@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(12S,15R,16R)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31 |
| Inchi Key | XTIQPKJOGKMOSY-FCEUIQTBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)-semiglabrin, semigalbrin, semiglabrin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, c=O, cO[C@H](C)OC, coc |
| Compound Name | [(12S,15R,16R)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate |
| Exact Mass | 392.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Reference:ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Apollinea (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536