Triptolide, from Tripterygium wilfordii, >=98% (HPLC), solid
PubChem CID: 16220015
Connections displayed (default: 10).
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| Compound Synonyms | PG490, SCHEMBL10028421, CHEBI:94966, BCPP000033, LSM-6185, AKOS015895128, AC-6084, SMP1_000110, BRD-A13122391-001-01-9, Q27166730, Triptolide, from Tripterygium wilfordii, >=98% (HPLC), solid |
|---|---|
| Topological Polar Surface Area | 84.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8R,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFBIRQPKNDILPW-KTGKZQHOSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.541 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.381 |
| Compound Name | Triptolide, from Tripterygium wilfordii, >=98% (HPLC), solid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1471172000000003 |
| Inchi | InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11?,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C(C5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients