Neotriptophenolide
PubChem CID: 133766
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| Compound Synonyms | Neotriptophenolide, 81827-74-9, (3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one, (3br,9bs)-9-hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3h)-one, CHEBI:132346, Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-9-hydroxy-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-, (3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro(1,2-c)furan-1(3H)-one, (3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho(2,1-e)(2)benzofuran-1-one, DTXSID801002257, HY-N4082, AKOS040760593, DA-76098, FN145256, MS-25247, CS-0032076, G17884, (3bR,9bS)-9-hydroxy-7-isopropyl-6-methoxy-9b-methyl-3H,3bH,4H,5H,10H,11H-phenanthro[1,2-c]furan-1-one, 9-Hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3bR,9bS)-9-hydroxy-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 | 4.0 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQHBJMHUMJXFDN-KKSFZXQISA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.992 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.112 |
| Compound Name | Neotriptophenolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.541297 |
| Inchi | InChI=1S/C21H26O4/c1-11(2)14-9-17(22)18-13(19(14)24-4)5-6-16-15-10-25-20(23)12(15)7-8-21(16,18)3/h9,11,16,22H,5-8,10H2,1-4H3/t16-,21-/m0/s1 |
| Smiles | CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all