Nobilin E
PubChem CID: 16104872
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| Compound Synonyms | nobilin E, 4,6-dimethoxy-8-[2-(3-methoxyphenyl)ethyl]-9-[(3-methoxyphenyl)methyl]-9H-xanthene-2,3,5-triol, 4,6-dimethoxy-8-(2-(3-methoxyphenyl)ethyl)-9-((3-methoxyphenyl)methyl)-9H-xanthene-2,3,5-triol, CHEMBL219101, 924895-49-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CC4CCCCC4C(CC4CCCCC4)C23)CC1 |
| Np Classifier Class | Stilbenolignans |
| Deep Smiles | COcccccc6)CCcccOC))ccc6CCcccccc6)OC))))))))ccO6)cOC))ccc6)O))O))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC3OC4CCCCC4C(CC4CCCCC4)C23)CC1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6-dimethoxy-8-[2-(3-methoxyphenyl)ethyl]-9-[(3-methoxyphenyl)methyl]-9H-xanthene-2,3,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H32O8 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2cccc3c2C(Cc2ccccc2)c2ccccc2O3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIJWWMHOMAEIJB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.439 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.086 |
| Synonyms | nobilin e |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC, cOc |
| Compound Name | Nobilin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.9914200000000015 |
| Inchi | InChI=1S/C32H32O8/c1-36-21-9-5-7-18(13-21)11-12-20-16-26(38-3)29(35)31-27(20)23(15-19-8-6-10-22(14-19)37-2)24-17-25(33)28(34)32(39-4)30(24)40-31/h5-10,13-14,16-17,23,33-35H,11-12,15H2,1-4H3 |
| Smiles | COC1=CC=CC(=C1)CCC2=CC(=C(C3=C2C(C4=CC(=C(C(=C4O3)OC)O)O)CC5=CC(=CC=C5)OC)O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all