di-O-methallylmangostin
PubChem CID: 10792038
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| Compound Synonyms | di-O-methallylmangostin, CHEMBL517920 |
|---|---|
| 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)C))))cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OCC=C)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| 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-bis(2-methylprop-2-enoxy)xanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPUAIXLSMPFNKZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.34375 |
| Logs | -5.361 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.436 |
| Synonyms | di-o-methallylmangostin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | di-O-methallylmangostin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 518.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.902261578947371 |
| Inchi | InChI=1S/C32H38O6/c1-18(2)10-12-22-24(36-16-20(5)6)14-26-29(30(22)33)31(34)28-23(13-11-19(3)4)32(35-9)27(15-25(28)38-26)37-17-21(7)8/h10-11,14-15,33H,5,7,12-13,16-17H2,1-4,6,8-9H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OCC(=C)C)OC)CC=C(C)C)OCC(=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