Triptolidenol
PubChem CID: 3086461
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| Compound Synonyms | Triptolidenol, 15-Hydroxytriptolide, 8BBS7D4LA5, 99694-86-7, UNII-8BBS7D4LA5, TRIPTOLIDE, 15-HYDROXY-, CHEBI:132333, DTXSID60244206, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-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, 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-6a-(1-hydroxy-1-methylethyl)-8b-methyl-, (3bS-(3balpha,4aalpha,5aR*,6beta,6abeta,7abeta,7balpha,8aR*,8bbeta))-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYLTRISOXIRENO(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-6a-(2-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, 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-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYL-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-, 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-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYL-, (3BS-(3B.ALPHA.,4A.ALPHA.,5AR*,6.BETA.,6A.BETA.,7A.BETA.,7B.ALPHA.,8AR*,8B.BETA.))-, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-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-(2-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, CHEMBL4798681, SCHEMBL19255542, DTXCID20166697, APBNDXHFQWSYOS-KSYZUNFVSA-N, Q15634169, 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-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYL-, (3BS-(3BALPHA,4AALPHA,5AR*,6BETA,6ABETA,7ABETA,7BALPHA,8AR*,8BBETA))- |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-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 |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APBNDXHFQWSYOS-KSYZUNFVSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.904 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.538 |
| Compound Name | Triptolidenol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.717111 |
| Inchi | InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1 |
| Smiles | C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O |
| Nring | 1.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all