Nirphyllin
PubChem CID: 5491556
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| Compound Synonyms | Nirphyllin, 120396-54-5, DTXSID20152838, 2,6-dimethoxy-4-((2R,3R)-4-methoxy-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-2-(methoxymethyl)butyl)phenol, 2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol, DTXCID9075329, Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-()-, Phenol, 2,6-dimethoxy-4-(4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-bis(methoxymethyl)butyl)-, (R*,R*)-(+)- |
|---|---|
| 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(CCCCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | COC[C@@H][C@@H]CcccOC))ccc6)OC)))O))))))COC))))CcccOC))ccc6)OCO5 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCC3OCOC3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O8 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYZNPFYAGDHZDT-ROUUACIJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -3.638 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.202 |
| Synonyms | nirphyllin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cO, cOC |
| Compound Name | Nirphyllin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| 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 | -4.456174400000002 |
| Inchi | InChI=1S/C24H32O8/c1-26-12-17(6-15-8-19(28-3)23(25)20(9-15)29-4)18(13-27-2)7-16-10-21(30-5)24-22(11-16)31-14-32-24/h8-11,17-18,25H,6-7,12-14H2,1-5H3/t17-,18-/m0/s1 |
| Smiles | COC[C@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)O)OC)COC |
| 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 Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all