Aristoloside
PubChem CID: 128576
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| Compound Synonyms | Aristoloside, 84014-70-0, 8-methoxy-6-nitro-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-(beta-D-glucopyranosyloxy)-8-methoxy-6-nitro-, 8-methoxy-6-nitro-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid, DTXSID001004297, 10-(Hexopyranosyloxy)-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylato |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCC4CCC5CCCC5C4C3C2)CC1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | OC[C@H]O[C@@H]OcccOC))ccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC(OC2CCC3CCC4CCC5OCOC5C4C3C2)OC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 8-methoxy-6-nitro-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H21NO13 |
| Scaffold Graph Node Bond Level | c1cc2ccc3ccc4c(c3c2cc1OC1CCCCO1)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMKHAVDYTAXBIY-BSTKLLGTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.944 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.771 |
| Synonyms | aristololide |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cC(=O)O, cOC, cO[C@@H](C)OC, c[N+](=O)[O-] |
| Compound Name | Aristoloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.101 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 519.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.826373000000001 |
| Inchi | InChI=1S/C23H21NO13/c1-33-13-3-8(36-23-20(28)19(27)18(26)15(6-25)37-23)2-10-9(13)4-12(24(31)32)16-11(22(29)30)5-14-21(17(10)16)35-7-34-14/h2-5,15,18-20,23,25-28H,6-7H2,1H3,(H,29,30)/t15-,18-,19+,20-,23-/m1/s1 |
| Smiles | COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all