Triptonide
PubChem CID: 65411
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| Compound Synonyms | Triptonide, 38647-11-9, (-)-triptonide, Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-, NSC 165677, Triptolide, 14-deoxy-14-oxo-, CHEBI:132267, (1S,2S,4S,5S,7S,9S,11S,13S)-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)-ene-8,17-dione, (5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5, 2'',3'':6,7, 2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dione, (3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione, (5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-isopropyl-10b-methyl-2,5,5b,6,6a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5, 2'',3'':6,7, 2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(1H,8aH)-dione, Triptolide,14-deoxy-14-oxo, (1S,2S,4S,5S,7S,9S,11S,13S)-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)-ene-8,17-dione, (3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno(6,7:8a,9:4b,5)phenanthro(1,2-c)furan-1,6(3H,6aH)-dione, Triptonide (Standard), Spectrum_001724, SpecPlus_000568, Spectrum2_000477, Spectrum5_001806, KBioSS_002204, DivK1c_006664, SPBio_000614, CHEMBL205190, SCHEMBL4884926, Triptonide, >=98% (HPLC), KBio1_001608, KBio2_002204, KBio2_004772, KBio2_007340, SWOVVKGLGOOUKI-ZHGGVEMFSA-N, DTXSID801317412, BCP26007, EX-A7744, CCG-38708, HY-32736R, NSC165677, s9416, AKOS015896754, CS-0318, FT65197, NSC-165677, HY-32736, NCI60_001273, (1S,2S,4S,5S,7S,9S,11S,13S)-7-ISOPROPYL-1-METHYL-3,6,10,16-TETRAOXAHEPTACYCLO[11.7.0.0(2),?.0(2),?.0?,?.0?,(1)(1).0(1)?,(1)?]ICOS-14(18)-ENE-8,17-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCC1C2CC2CC23C(C)C2CC2C2CC123 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O[C@@]3C8=O))CC)C))))))))O3)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1OCC2C1CCC1C2CC2OC23C(O)C2OC2C2OC123 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6, n.a. |
| Iupac Name | (1S,2S,4S,5S,7S,9S,11S,13S)-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)-ene-8,17-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1CCC1C2CC2OC23C(=O)C2OC2C2OC123 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWOVVKGLGOOUKI-ZHGGVEMFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.733 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.998 |
| Synonyms | triptonide |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O, C[C@@H]1O[C@@]12C(=O)[C@@]1(C)O[C@H]1[C@@H]1O[C@@]12C |
| Compound Name | Triptonide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4118180000000002 |
| Inchi | InChI=1S/C20H22O6/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/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C |
| Nring | 7.0 |
| 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 Cynanchum Wilfordii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Geranium Wilfordii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all