Andrographiside
PubChem CID: 44593583
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| Compound Synonyms | Andrographiside, 82209-76-5, CHEMBL519275, HDA20976, HY-N2867, AKOS040761352, FS-9247, NCGC00385287-01, CS-0023446, NS00097655, (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C[C@H]O)COC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H40O10 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(COC3CCCCO3)CCCC2C1CC=C1CCOC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUEPOIYXKZTLMD-ANZZXSATSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8076923076923077 |
| Logs | -2.467 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.217 |
| Synonyms | andrographiside |
| Esol Class | Soluble |
| Functional Groups | C/C=C1CCOC1=O, C=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Andrographiside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.6346952000000012 |
| Inchi | InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all