MajusanicacidD
PubChem CID: 73351956
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2382125, 1459731-06-6, MajusanicacidD, Majusanic acid D, BDBM50491484 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P03372, Q92731 |
| Iupac Name | (1S,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT108, NPT248 |
| Xlogp | 3.1 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXPXAZNVQUWDFH-AHRSYUTCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.091 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.039 |
| Compound Name | MajusanicacidD |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8757288 |
| Inchi | InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Illicium Griffithii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Illicium Henryi (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Illicium Religiosum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Illicium Simonsii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Reference: