Triptriolide
PubChem CID: 58636974
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| Compound Synonyms | Triptriolide, 137131-18-1, CHEBI:132336, Bisoxireno[4b,5:8a,9]phenanthro[1,2-c]furan-4(2H)-one, 1b,3,6,6b,7,7a,9,10,11,11a-decahydro-9,10,11-trihydroxy-1b-methyl-10-(1-methylethyl)-, (1aS,1bS,6bS,7aS,8aS,9R,10S,11R,11aS)-, (1aS,1bS,6bS,7aS,8aS,9R,10S,11R,11aS)-9,10,11-trihydroxy-1b-methyl-10-(propan-2-yl)-1b,3,6,6b,7,7a,9,10,11,11a-decahydrobisoxireno[8a,9:4b,5]phenanthro[1,2-c]furan-4(2H)-one, (1aS,1bS,6bS,7aS,8aS,9R,10S,11R,11aS)-9,10,11-trihydroxy-1b-methyl-10-(propan-2-yl)-1b,3,6,6b,7,7a,9,10,11,11a-decahydrobisoxireno(8a,9:4b,5)phenanthro(1,2-c)furan-4(2H)-one, (1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo(10.7.0.02,4.02,8.08,10.013,17)nonadec-13(17)-en-16-one, (1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one, CHEMBL4203631, SCHEMBL14113397, DYVDZVMUDBCZSA-LZVGCMTRSA-N, DTXSID801318060 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCC1C2CC2CC23CCCC2CC213 |
| Np Classifier Class | Abeoabietane diterpenoids, Abietane diterpenoids |
| Deep Smiles | O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O)[C@@][C@H]7O))O)CC)C)))))))O3)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1OCC2C1CCC1C2CC2OC23CCCC2OC213 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1CCC1C2CC2OC23CCCC2OC213 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYVDZVMUDBCZSA-LZVGCMTRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -3.49 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.951 |
| Synonyms | triptriolide |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)COC1=O, CO, C[C@@H]1O[C@]1(C)[C@@]1(C)O[C@H]1C |
| Compound Name | Triptriolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6351101999999997 |
| Inchi | InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all