(1R,2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
PubChem CID: 44584134
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL445592 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccC=CC=O)NCCcccccc6))O)))))))))[C@H][C@@H]c6cc%10O))))cccccc6)OC)))O))))))C=O)NCCcccccc6))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O8 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYTYRVFKBJENPE-KKLWWLSJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.878 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.311 |
| Synonyms | cannabisin d |
| Esol Class | Poorly soluble |
| Functional Groups | CNC(C)=O, cC=C(C)C(=O)NC, cO, cOC |
| Compound Name | (1R,2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.247 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.608364956521741 |
| Inchi | InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all