di-O-allylmangostin
PubChem CID: 10553082
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | di-O-allylmangostin, CHEMBL463293 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | C=CCOcccocccOCC=C))))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=CC)C)))))OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(prop-2-enoxy)xanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCYFDVLXMZFGOB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -5.107 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.436 |
| Synonyms | di-o-allylmangostin |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | di-O-allylmangostin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.962272977777779 |
| Inchi | InChI=1S/C30H34O6/c1-8-14-34-22-16-24-27(28(31)20(22)12-10-18(3)4)29(32)26-21(13-11-19(5)6)30(33-7)25(35-15-9-2)17-23(26)36-24/h8-11,16-17,31H,1-2,12-15H2,3-7H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OCC=C)OC)CC=C(C)C)OCC=C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all