14-Deoxyandrographolide
PubChem CID: 11624161
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| Compound Synonyms | 14-deoxyandrographolide, 4176-97-0, WLN91FAQ6Z, UNII-WLN91FAQ6Z, NP-011179, 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one, AD-04130-4, 2(5H)-Furanone, 3-(2-((1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-, 3-(2-((1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-2(5H)-furanone, 3-[2-[(1R,4abeta)-2-Methylene-5alpha-(hydroxymethyl)-5,8aalpha-dimethyl-6alpha-hydroxydecalin-1alpha-yl]ethyl]-2,5-dihydrofuran-2-one, CHEMBL415768, SCHEMBL25845533, HY-N4323R, DTXSID80904638, CHEBI:212737, 14-Deoxyandrographolide (Standard), HY-N4323, AKOS027324400, 3-(2-((1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2(5H)-one, AC-34626, DA-69479, FD139289, MS-25054, CS-0032748, F21512, 12,13-Dehydro-14-deoxyandrographolide, 14-Deoxyandrographolide, Ent-3beta-hydroxy-8(17),13(14)-labdadiene-16,15-olide 14-deoxyandrographolide, 2(5H)-Furanone,3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, 3-{2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL}-5H-FURAN-2-ONE, 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-uran-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-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 | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1=CCOC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVRNTWSGBWPJGS-YSDSKTICSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.713 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.728 |
| Synonyms | 14-deoxy-andrographolide, 14-deoxyandrographolide, 15-deoxy-andrographolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=CCOC1=O, CO |
| Compound Name | 14-Deoxyandrographolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| 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 |
| Esol | -3.8105272 |
| Inchi | InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O |
| 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