Ethoxyclusin
PubChem CID: 44575400
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| Compound Synonyms | ethoxyclusin, CHEMBL480295, (3R,4R)-4-((7-ethoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol, (3R,4R)-4-[(7-ethoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol, BDBM50259872, 93395-17-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2CC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | CCOcccC[C@H]COC[C@@H]5CcccOC))ccc6)OC)))OC))))))))O))))))ccc6OCO5 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(CC2COCC2CC2CCC3OCOC3C2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (3R,4R)-4-[(7-ethoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT109, NPT110 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O8 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COCC2Cc2ccc3c(c2)OCO3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPKABVGOUVBEEX-HSQXHLSASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -4.506 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.34 |
| Synonyms | ethoxyclusin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)O, c1cOCO1, cOC |
| Compound Name | Ethoxyclusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.698375200000001 |
| Inchi | InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1 |
| Smiles | CCOC1=CC(=CC2=C1OCO2)C[C@H]3COC([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all