(-)-Dihydroclusin
PubChem CID: 332806
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| Compound Synonyms | (-)-dihydroclusin, 73149-51-6, CHEMBL469916, NSC 332042, NSC-332042, Dihydroclusin, (-)-, JZY8N27PKT, DTXSID10318502, BDBM50259874, NSC332042, (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol, (2R,3R)-2-(1,3-Benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-1,4-butanediol, 1,4-Butanediol, 2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-, (2R,3R)-, 1,4-Butanediol, 2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-, [R-(R*,R*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@@H][C@@H]Ccccccc6)OCO5)))))))))CO)))CcccOC))ccc6)OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCC3OCOC3C2)CC1 |
| Classyfire Subclass | Dibenzylbutanediol lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT109 |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O7 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDHFWHRGVDRJIK-IRXDYDNUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.777 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.823 |
| Synonyms | (-)-dihydro-clusin, (-)-dihydroclusin |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cOC |
| Compound Name | (-)-Dihydroclusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8901526965517244 |
| Inchi | InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO |
| Nring | 3.0 |
| 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