Dihydrocelastrol
PubChem CID: 10411574
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| Compound Synonyms | dihydrocelastrol, Triptohypol C, 193957-88-9, (2R,4aS,6aS,12bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid, CHEMBL1092797, SCHEMBL18850315, CHEBI:132340, DTXSID801346962, BDBM50481949, 193957-88-9 (dihydrocelastrol), AKOS040748253, DA-68350, HY-117469, CS-0066075, rac-(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P0C6X7, Q9Y6L6, Q9NPD5, Q7BGE6, P22736 |
| Iupac Name | (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C29H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZAUFGYINZYCKH-JJWQIEBTSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -3.632 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.273 |
| Compound Name | Dihydrocelastrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.339082454545457 |
| Inchi | InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h8,15,22,30-31H,7,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 |
| Smiles | CC1=C2CC=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphrasia Regelii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Phlomis Regelii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Reference: