Mopanan-4alpha-ol
PubChem CID: 11335647
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| Compound Synonyms | Mopanan-4alpha-ol, (6aS,7R,12aR)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7,10-tetrol, (6aS,7R,12aR)-5,6a,7,12a-tetrahydroisochromeno(4,3-b)chromene-3,4,7,10-tetrol, 17093-54-8, LMPK12020224 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | Occcccc6)O[C@H][C@H][C@@H]6O))OCcc6cccc6O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC2OC3C(CC2C1)OCC1CCCCC13 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aS,7R,12aR)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7,10-tetrol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1OCc3ccccc3C1O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQPFFYOIRKEBDI-OAGGEKHMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.388 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.001 |
| Synonyms | (+)-mopanol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | Mopanan-4alpha-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 |
| Esol | -2.6028847636363635 |
| Inchi | InChI=1S/C16H14O6/c17-7-1-2-9-12(5-7)22-15-8-3-4-11(18)13(19)10(8)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15-,16+/m1/s1 |
| Smiles | C1C2=C(C=CC(=C2O)O)[C@@H]3[C@@H](O1)[C@@H](C4=C(O3)C=C(C=C4)O)O |
| Nring | 4.0 |
| 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 Colophospermum Mopane (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hardwickia Binata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Swertia Leduci (Plant) Rel Props:Source_db:npass_chem_all