14-Deoxy-12-methoxyandrographolide
PubChem CID: 10473975
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MLS001143515, 14-deoxy-12-methoxyandrographolide, SMR001215699 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | COCC=CCOC5=O))))))C[C@@H]C=C)CCC[C@@]6C)CC[C@H][C@@]6C)CO)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethyl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H32O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1=CCOC1=O |
| Inchi Key | SJKRRZPXYGTAGA-ARXXAYKSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 14-deoxy-12-methoxy-andrographolide, 14-deoxy-12-methoxyandrographolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=CCOC1=O, CO, COC |
| Compound Name | 14-Deoxy-12-methoxyandrographolide |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16?,17?,18-,20+,21+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2CC(C3=CCOC3=O)OC)(C)CO)O |
| 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:Reference:ISBN:9788172361792; ISBN:9788185042114