di-O-isopropylmangostin
PubChem CID: 10625023
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| Compound Synonyms | di-O-isopropylmangostin, CHEMBL463292 |
|---|---|
| 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 | COccOCC)C)))cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OCC)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-di(propan-2-yloxy)xanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULAWVIJYOOSDRZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4333333333333333 |
| Logs | -5.135 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.436 |
| Synonyms | di-o-isopropylmangostin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | di-O-isopropylmangostin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| 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 | -8.314571377777781 |
| Inchi | InChI=1S/C30H38O6/c1-16(2)10-12-20-22(34-18(5)6)14-24-27(28(20)31)29(32)26-21(13-11-17(3)4)30(33-9)25(35-19(7)8)15-23(26)36-24/h10-11,14-15,18-19,31H,12-13H2,1-9H3 |
| Smiles | CC(C)OC1=C(C(=C2C(=C1)OC3=CC(=C(C(=C3C2=O)CC=C(C)C)OC)OC(C)C)O)CC=C(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