Triptobenzene K
PubChem CID: 101936047
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | triptobenzene K, CHEBI:132482, 3beta,14,19-trihydroxy-abieta-8,11,13-triene, (3bR,9bS)-6,9-dihydroxy-7-isopropyl-9b-methyl-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione, (3bR,9bS)-6,9-dihydroxy-7-isopropyl-9b-methyl-3,3b,4,9b,10,11-hexahydrophenanthro(1,2-c)furan-1,5-dione, (9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho(2,1-e)(2)benzofuran-1,5-dione, (9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione, 3b,14,19-Trihydroxy-abieta-8,11,13-triene, Q27225593 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | WEYINIKPYXLZCS-JDOQCHFPSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | Triptobenzene K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.058924200000001 |
| Inchi | InChI=1S/C20H22O5/c1-9(2)11-6-15(22)17-16(18(11)23)14(21)7-13-12-8-25-19(24)10(12)4-5-20(13,17)3/h6,9,13,22-23H,4-5,7-8H2,1-3H3/t13?,20-/m0/s1 |
| Smiles | CC(C)C1=CC(=C2C(=C1O)C(=O)CC3[C@@]2(CCC4=C3COC4=O)C)O |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients