4-{2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}-5-oxotetrahydrofuran-3-yl acetate
PubChem CID: 71589914
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| Compound Synonyms | 14-acetylandrographolide, 14-acetyl andrographolide, BIBPDMPNXWHNPK-UUASQNMZSA-N, [(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-5-oxo-tetrahydrofuran-3-yl] acetate, 4-{2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}-5-oxotetrahydrofuran-3-yl acetate |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIBPDMPNXWHNPK-UUASQNMZSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.517 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.688 |
| Compound Name | 4-{2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}-5-oxotetrahydrofuran-3-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6696504000000014 |
| Inchi | InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6- |
| Smiles | CC(=O)OC\1COC(=O)/C1=C\CC2C(=C)CCC3C2(CCC(C3(C)CO)O)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