di-O-butylmangostin
PubChem CID: 10768348
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| Compound Synonyms | di-O-butylmangostin, CHEMBL465560 |
|---|---|
| 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 | CCCCOcccocccOCCCC)))))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=CC)C)))))OC |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dibutoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJECLZOANRGWIU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.46875 |
| Logs | -6.135 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.376 |
| Synonyms | di-o-butylmangostin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | di-O-butylmangostin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.7 |
| 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 | -8.77635997894737 |
| Inchi | InChI=1S/C32H42O6/c1-8-10-16-36-24-18-26-29(30(33)22(24)14-12-20(3)4)31(34)28-23(15-13-21(5)6)32(35-7)27(19-25(28)38-26)37-17-11-9-2/h12-13,18-19,33H,8-11,14-17H2,1-7H3 |
| Smiles | CCCCOC1=C(C(=C2C(=C1)OC3=CC(=C(C(=C3C2=O)CC=C(C)C)OC)OCCCC)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