14-Deoxy-15-isopropylidene-11,12-didehydroandrographolide
PubChem CID: 637300
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| Compound Synonyms | CHEMBL205812, 14-Deoxy-15-isopropylidene-11,12-didehydroandrographolide, 2(5H)-furanone, 3-[(E)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-5-(1-methylethylidene)-, 3-[2-(6-Hydroxy-5-hydroxymethyl-5,8a-dimethyl-2-methylene-decahydro-naphthalen-1-yl)-vinyl]-5-isopropylidene-5H-furan-2-one, InChI=1/C23H32O4/c1-14(2)18-12-16(21(26)27-18)7-8-17-15(3)6-9-19-22(17,4)11-10-20(25)23(19,5)13-24/h7-8,12,17,19-20,24-25H,3,6,9-11,13H2,1-2,4-5H3/b8-7+/t17-,19+,20-,22+,23+/m1/s, rel-(2R,5R,6S,10R)-2,17-dihydroxy-15-(1-methylethylidene)-20-oxo-9,19-didehydro-5,6,7,8,9,10,15-octahydro-20:5,10-dicycloretinal |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O43451 |
| Iupac Name | 3-[(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]-5-propan-2-ylidenefuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOBUCQWGEOIPGK-ZCDHJCLFSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.377 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.759 |
| Compound Name | 14-Deoxy-15-isopropylidene-11,12-didehydroandrographolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.925131 |
| Inchi | InChI=1S/C23H32O4/c1-14(2)18-12-16(21(26)27-18)7-8-17-15(3)6-9-19-22(17,4)11-10-20(25)23(19,5)13-24/h7-8,12,17,19-20,24-25H,3,6,9-11,13H2,1-2,4-5H3/b8-7+/t17-,19+,20-,22+,23+/m1/s1 |
| Smiles | CC(=C1C=C(C(=O)O1)/C=C/[C@@H]2C(=C)CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)CO)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all