16-Hydroxytriptolide
PubChem CID: 126556
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| Compound Synonyms | 16-Hydroxytriptolide, 139713-80-7, (15S)-16-Hydroxytriptolide, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one, CHEBI:132621, Triptolide, 16-hydroxy-, (15S)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-[(2S)-1-hydroxypropan-2-yl]-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-((2S)-1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-((2S)-1-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno(6,7:8a,9:4b,5)phenanthro(1,2-c)furan-1(3H)-one, DTXSID70930562 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Is Pains | False |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPTCYMNPHWXVLA-UBBHAYRHSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 16-Hydroxytriptolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4117110000000008 |
| Inchi | InChI=1S/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8-,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients