6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone
PubChem CID: 5281624
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Calophyllin B, 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone, 17623-60-8, 1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one, C10054, guanandin, AC1NQYRA, CHEBI:3327, DTXSID40415159, 6-(3-Methyl-2-butenyl)-1,5-dihydroxyxanthone, Q27106023, 1,5-dihydroxy-6-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCcccccc6O))occc6=O))cO)ccc6))))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APHJPNXEBUUMKB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.436 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.903 |
| Synonyms | 6-(3-methyl-2-butenyl)-1,5-dihydroxyxanthone, calophyllin b, guanandin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.336205490909091 |
| Inchi | InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15678383