(1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide
PubChem CID: 101631692
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | Occcccc6))CCNC=O)C=CcccO)ccc6[C@H][C@@H]%10C=O)NCCcccccc6))O))))))))))cccccc6)O))O))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H32N2O8 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XENYXHLAFMZULS-ROJLCIKYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.078 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.835 |
| Synonyms | cannabisin b |
| Esol Class | Moderately soluble |
| Functional Groups | CNC(C)=O, cC=C(C)C(=O)NC, cO |
| Compound Name | (1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.216 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 596.6 |
| 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 | -6.174479563636366 |
| Inchi | InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCNC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)NCCC4=CC=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)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:Source_db:cmaup_ingredients;npass_chem_all