Andrograpanin
PubChem CID: 11666871
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| Compound Synonyms | andrograpanin, 82209-74-3, 3,14-Dideoxyandrographolide, UNII-89M92UDM18, 89M92UDM18, 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one, 19-HYDROXY-8(17),13-LABDADIEN-16,15-OLIDE, 2(5H)-Furanone, 3-(2-((1R,4aS,5R,8aS)-decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-, 3-(2-((1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2(5H)-one, Andrograpanin (Standard), CHEMBL518137, SCHEMBL25262416, HY-N9388R, Andrograpanin, analytical standard, DTXSID901107773, HY-N9388, EX-A11141, AKOS040759736, AC-34911, MS-24705, CS-0159638, G13410, Q27270051, ANDROGRAPANIN (CONSTITUENT OF ANDROGRAPHIS) [DSC], 3-[2-[(1R,4aS,5R,8aS)-Decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@]C)CCC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1=CCOC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKKBRRFSRMDTJB-JYBIWHBTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -4.284 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.805 |
| Synonyms | 3,14-dideoxyandrographolide, 3,14-dideoxyandrographolide (andrograpanin), andrograpanin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1=CCOC1=O, CO |
| Compound Name | Andrograpanin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2090334 |
| Inchi | InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all