Triptophenolide methyl ether
PubChem CID: 156286
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Triptophenolide methyl ether, 74311-48-1, (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one, CHEBI:132622, DTXSID70225324, (3bR,9bS)-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one, Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy- 9b-methyl-7-(1-methylethyl)-, (3bR-trans)-, Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-, Hypolide methyl ether, (3bR,9bS)-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro(1,2-c)furan-1(3H)-one, (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho(2,1-e)(2)benzofuran-1-one, CHEMBL4096942, DTXCID70147815, FT65638, (3bR,9bS)-7-Isopropyl-6-methoxy-9b-methyl-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQYCSQASGZODFD-GHTZIAJQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.245 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.582 |
| Compound Name | Triptophenolide methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6763032 |
| Inchi | InChI=1S/C21H26O3/c1-12(2)13-5-7-17-15(19(13)23-4)6-8-18-16-11-24-20(22)14(16)9-10-21(17,18)3/h5,7,12,18H,6,8-11H2,1-4H3/t18-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Geranium Wilfordii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all