Triptolide
PubChem CID: 107985
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| Compound Synonyms | triptolide, 38748-32-2, Triptolid, NSC 163062, PG490, UNII-19ALD1S53J, NSC-163062, 19ALD1S53J, TRIPTOLIDE [MI], MFCD00210565, TRIPTOLIDE [WHO-DD], CHEBI:9747, CHEMBL463763, DTXSID5041144, PG-490, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-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, 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-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-ISOPROPYL-8B-METHYLTRISOXIRENO(6,7:8A,9:4B,5)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-8B-METHYL-6A-(1-METHYLETHYL)TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-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, (5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-Hydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5, 2'',3'':6,7, 2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one, (6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-hydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5, 2'',3'':6,7, 2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one., SMR000466307, Triptolide?, Triptolide, 1, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo(11.7.0.0^(2,4).0^(2,9).0^(5,7).0^(9,11).0^(14,18))icos-14(18)-en-17-one, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-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, Trisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-, PG 490, CPD000466307, BSPBio_001595, KBioGR_000315, KBioSS_000315, MLS000759410, MLS001424107, MLS006010844, SCHEMBL413634, DTXCID3021144, EX-A7744A, KBio2_000315, KBio2_002883, KBio2_005451, KBio3_000629, KBio3_000630, DFBIRQPKNDILPW-CIVMWXNOSA-N, Bio2_000315, Bio2_000795, HMS1361P17, HMS1791P17, HMS1989P17, HMS2051N13, HMS3402P17, BDBM50241049, NSC163062, NSC839303, s3604, AKOS022168197, CCG-100957, CS-0286, DB12025, FT28581, NC00207, NSC-839303, IDI1_034065, NCGC00163411-01, NCGC00163411-02, NCGC00163411-03, NCGC00163411-07, 1ST40281, BP-25386, BS-16697, HY-32735, NCI60_001223, NS00018025, T2899, C09204, AB00639938-06, AB00639938-08, Q906351, BRD-K39484304-001-02-5, BRD-K39484304-001-06-6, BRD-K39484304-001-16-5, Triptolide, Tripterygium wilfordii - CAS 38748-32-2, (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, (5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-hydroxy-8a-isopropyl-10b-methyl-2,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5, 2'',3'':6,7, 2''',3''':8a,9]phenanthro[1,2-c]furan-3(1H)-one, 683-214-2, PG 490, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-Hydroxy-6a-isopropyl-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a, Trisoxireno[4b,7:8a,9]phenanthro[1,2-c]furan-(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, [3bR-(3b.alpha.,4a.alpha.,5aS*,6.beta.,6a.beta.,7a.beta.,7b.alpha.,8aS*,8b.beta.)]-, Trisoxireno[4b,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, [3bR-(3b.alpha.,4a.alpha.,5aS*,6.beta.,6a.beta.,7a.beta.,7b.alpha.,8aS*,8b.beta.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCC1C2CC2CC23CC2CC2C2CC213 |
| 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@@]3[C@H]8O))CC)C))))))))O3)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1OCC2C1CCC1C2CC2OC23CC2OC2C2OC123 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P35354, P02545, P51151, P51450, Q9F4F7, O15118, Q13951, Q9NUW8, P55085, Q00613, Q9H773, P0DTD1 |
| Iupac Name | (1S,2S,4S,5S,7R,8R,9S,11S,13S)-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 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT31, NPT483, NPT537, NPT538, NPT4559, NPT5825 |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O6 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1CCC1C2CC2OC23CC2OC2C2OC123 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFBIRQPKNDILPW-CIVMWXNOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -4.541 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.381 |
| Synonyms | triptolide |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O, CO, C[C@@H]1O[C@@]12C[C@@]1(C)O[C@H]1[C@@H]1O[C@@]12C |
| Compound Name | Triptolide |
| 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 |
| 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 | -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([C@@H]5C[C@H]7[C@]4([C@@H]2O)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 Tripterygium Doianum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Reference: