Triptophenolide
PubChem CID: 173273
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| Compound Synonyms | Triptophenolide, 74285-86-2, Tryptophenolide, Hypolide, (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one, Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-,(3bR,9bS)-, Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-, Hypolide, (+)-Triptophenolide, (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho(2,1-e)(2)benzofuran-1-one, MFCD00210567, (-)-triptophenolide, Spectrum_001722, SpecPlus_000566, Spectrum2_001618, Spectrum3_001928, Spectrum4_001660, Spectrum5_000539, Hypolide (Triptophenolide), Triptophenolide (Standard), BSPBio_003528, KBioGR_002159, KBioSS_002202, DivK1c_006662, SPECTRUM1504005, SPBio_001655, CHEMBL3039217, SCHEMBL19236270, HY-N0475R, KBio1_001606, KBio2_002202, KBio2_004770, KBio2_007338, KBio3_002756, DTXSID80995809, CHEBI:114185, BCP26008, HY-N0475, BDBM50199857, CCG-38739, MSK180197, s9045, AKOS015897179, CS-3764, FT65732, SDCCGMLS-0066775.P001, AC-34444, DA-58750, MS-24563, SR-05000002569, SR-05000002569-1, BRD-K73210450-001-02-3, BRD-K73210450-001-03-1, Q27195253, (3BR,9BS)-6-HYDROXY-7-ISOPROPYL-9B-METHYL-3H,3BH,4H,5H,10H,11H-PHENANTHRO[1,2-C]FURAN-1-ONE, (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one, 6-Hydroxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one, Triptophenolide(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one, Tryptophenolide, Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-,(3bR,9bS)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5, n.a., P10275, P15207 |
| Iupac Name | (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT153 |
| Xlogp | 4.0 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPXIBWGPZSPABK-FXAWDEMLSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.552 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.969 |
| Compound Name | Triptophenolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.45547927826087 |
| Inchi | InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=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 Regelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all