4-[(E)-2-[(1S,3R,4aS,5R,6R,8aR)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
PubChem CID: 163085098
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(E)-2-[(1S,3R,4aS,5R,6R,8aR)-3,6-dihydroxy-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 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVULAPZJWRQNHX-KSWNFVJPSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.644 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.072 |
| Compound Name | 4-[(E)-2-[(1S,3R,4aS,5R,6R,8aR)-3,6-dihydroxy-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 Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0245218 |
| Inchi | InChI=1S/C20H28O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h4-5,7,14-17,21-23H,1,6,8-11H2,2-3H3/b5-4+/t14-,15-,16+,17-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1C[C@H](C(=C)[C@H]2/C=C/C3=CCOC3=O)O)(C)CO)O |
| 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