Norcowanin
PubChem CID: 11518330
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| Compound Synonyms | norcowanin, 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one, 158511-56-9, 1-((2E)-3,7-dimethylocta-2,6-dienyl)-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one, CHEMBL463409, SCHEMBL12241932, (E)-1-(3,7-Dimethylocta-2,6-dien-1-yl)-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | C/C=CCccO)cO)ccc6c=O)cco6)cccc6O))CC=CC)C)))))O))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YACCKSNWKYYRID-LICLKQGHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.364 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.569 |
| Synonyms | norcowanin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cO, coc |
| Compound Name | Norcowanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.823465482352942 |
| Inchi | InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-24-22(14-21(30)26(19)31)34-23-13-20(29)18(11-9-16(3)4)27(32)25(23)28(24)33/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)/C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all