Aristololactam-glucoside
PubChem CID: 159819
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| Compound Synonyms | Aristololactam-glucoside, Aristolactam-N-beta-D-glycoside, 17413-41-1, CCRIS 2997, 6-glucopyranosyl-8-methoxybenzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-5(6H)one, Benzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-5(6H)-one, 6-beta-D-glucopyranosyl-8-methoxy-, 14-methoxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one, aristololactam beta-D-glucoside, DTXSID301030980 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CC3CCCC3C3C4CCCCC4CC(C1C1CCCCC1)C23 |
| Deep Smiles | OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))NC=O)ccc5cccOC))cccc6c%10ccc%14)OCO5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Aristolactams |
| Scaffold Graph Node Level | OC1C2CC3OCOC3C3C4CCCCC4CC(C23)N1C1CCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 14-methoxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H21NO9 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(c4c2c(cc2ccccc24)N1C1CCCCO1)OCO3 |
| Inchi Key | GIDCUQKCIZAUKW-AUJACXKFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aristolactum n-beta-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cC(=O)N(c)[C@H](C)OC, cOC |
| Compound Name | Aristololactam-glucoside |
| Exact Mass | 455.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.122 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 455.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H21NO9/c1-30-13-4-2-3-9-10(13)5-12-16-11(6-14-21(17(9)16)32-8-31-14)22(29)24(12)23-20(28)19(27)18(26)15(7-25)33-23/h2-6,15,18-20,23,25-28H,7-8H2,1H3/t15-,18-,19+,20-,23+/m1/s1 |
| Smiles | COC1=CC=CC2=C3C4=C(C=C21)N(C(=O)C4=CC5=C3OCO5)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9788171360536