14-Deoxy-11,12-didehydroandrographolide
PubChem CID: 5708351
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| Compound Synonyms | 42895-58-9, 14-Deoxy-11,12-didehydroandrographolide, 14-Deoxy-11,12-dehydroandrographolide, 11,12-Didehydro-14-deoxyandrographolide, AP-10, UNII-5S0X4YZJ0E, 5S0X4YZJ0E, 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one, CHEBI:69808, 2(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-, 3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one, AP10, 14-dehydro Andrographolide, AP10, MFCD07778081, 14-dehydro Andrographolide, MLS001215174, CHEMBL361568, MEGxp0_000982, SCHEMBL20668923, SCHEMBL25411362, GTPL13464, HY-N1490R, DTXSID301347789, HMS2881G03, HY-N1490, BBL010995, STK802121, AKOS005622504, CS-7534, FD42724, NCGC00163645-01, NCGC00163645-02, AC-34799, SMR000543109, 14-Deoxy-11,12-didehydro andrographolide, 14-Deoxy-11,12-didehydroandrographolide, AP10, E80829, ddA (14-deoxy-11,12-didehydroandrographolide), SR-01000814886, 14-Deoxy-11,12-didehydroandrographolide (Standard), A1-06836, SR-01000814886-4, Q27138150, 14-Deoxy-11,12-didehydroandrographolide, analytical standard, 14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC] |
|---|---|
| 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]6/C=C/C=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 | 605.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O43451, n.a., Q9NUW8, Q962Y6, O75164, Q16236, Q9UNA4, Q9UBT6, Q03431, P27695 |
| Iupac Name | 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT50 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1C=CC1=CCOC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | XMJAJFVLHDIEHF-CRBRZBHVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.65 |
| Logs | -3.91 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.849 |
| Synonyms | 14-deoxy-11,12-didehydro-andrographolide, 14-deoxy-11,12-didehydroandrographolide, 14-deoxy-11,12-didehydroanhydrographolide, 14-deoxy-11,12-didehydrolandrographolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C1=CCOC1=O, C=C(C)C, CO |
| Compound Name | 14-Deoxy-11,12-didehydroandrographolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7380280000000004 |
| Inchi | InChI=1S/C20H28O4/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/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| 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