Tripdiolide
PubChem CID: 294491
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| Compound Synonyms | Tripdiolide, 38647-10-8, Triptodiolide, Tripdiolid, UNII-7VRC678RTA, 7VRC678RTA, (2beta)-2-Hydroxytriptolide, Triptolide, 2-hydroxy-, (2-beta)-, NSC 163063, NSC-163063, Triptolide, 2-hydroxy-, (2beta)-, Triptolide, 2-hydroxy-, (2.beta.)-, CHEBI:9740, NSC163063, (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-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, TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, 3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6,10-DIHYDROXY-8B-METHYL-6A-(1-METHYLETHYL)-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS,10S)-, (2 beta)-2-hydroxytriptolide, (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-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, 2beta-Hydroxy-triptolide, Triptolide, (2.beta.)-, CHEMBL486403, SCHEMBL14097791, PUJWFVBVNFXCHZ-SQEQANQOSA-N, DTXSID401045708, GLXC-14302, AKOS040758654, FS-10135, FT137875, Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6,10-dihydroxy-8b-methyl-6a-(1- methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS,10S)-, Triptolide, 2-hydroxy-, (2beta)-(9CI), C09202, Q15634170 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-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 | -0.9 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUJWFVBVNFXCHZ-SQEQANQOSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.423 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.756 |
| Compound Name | Tripdiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| 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 | -1.5470110000000001 |
| Inchi | InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,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(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)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;npass_chem_all