(1R,2S)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
PubChem CID: 101631693
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| 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)O))O))))))C=O)NCCcccccc6))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2S)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H34N2O8 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1 |
| Inchi Key | KTJXNTJMKBMZKA-CZNDPXEESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cannabisin c |
| Esol Class | Poorly soluble |
| Functional Groups | CNC(C)=O, cC=C(C)C(=O)NC, cO, cOC |
| Compound Name | (1R,2S)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Exact Mass | 610.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.232 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.7 |
| 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 |
| Inchi | InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m1/s1 |
| Smiles | COC1=C(C=C2[C@H]([C@@H](C(=CC2=C1)C(=O)NCCC3=CC=C(C=C3)O)C(=O)NCCC4=CC=C(C=C4)O)C5=CC(=C(C=C5)O)O)O |
| 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