Cannabisin A
PubChem CID: 15086398
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| Compound Synonyms | Cannabisin A, 130508-46-2, Cannabisim-a, 77H3YWR6WL, 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide, 1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-N2,N3-bis(2-(4-hydroxyphenyl)ethyl)-2,3-naphthalenedicarboxamide, 2,3-Naphthalenedicarboxamide, 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N,N'-bis(2-(4-hydroxyphenyl)ethyl)-, 2,3-Naphthalenedicarboxamide, 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N2,N3-bis(2-(4-hydroxyphenyl)ethyl)-, N,N'-Bis(2-(4-hydroxyphenyl)ethyl)-6,7-dihydroxy-1-(3,4-dihydroxyphenyl)naphthalene-2,3-dicarboxamide, N,N'-Bis[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroxy-1-(3,4-dihydroxyphenyl)naphthalene-2,3-dicarboxamide, N,N/'-Bis[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroxy-1-(3,4-dihydroxyphenyl)naphthalene-2,3-dicarboxami, UNII-77H3YWR6WL, CHEMBL5088868, GLXC-19131, FFA50846, HY-N1959, AKOS040763581, FS-8373, DA-51567, CS-0018277, C17905, 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide |
|---|---|
| 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 |
| Deep Smiles | Occcccc6))CCNC=O)cccccO)ccc6cc%10C=O)NCCcccccc6))O))))))))))cccccc6)O))O))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H30N2O8 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)c1cc2ccccc2c(-c2ccccc2)c1C(=O)NCCc1ccccc1 |
| Inchi Key | CLNINZAIEQRASP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | cannabisin a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)NC, cO |
| Compound Name | Cannabisin A |
| Exact Mass | 594.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.2 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H30N2O8/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/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44) |
| Smiles | C1=CC(=CC=C1CCNC(=O)C2=C(C(=C3C=C(C(=CC3=C2)O)O)C4=CC(=C(C=C4)O)O)C(=O)NCCC5=CC=C(C=C5)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145