Epipomolic Acid
PubChem CID: 476601
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| Compound Synonyms | Epipomolic Acid, (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL464567, SCHEMBL7035933, (2S,5S,1R,8R,9R,15R,18R)-9,18-dihydroxy-1,2,8,9,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q9YQ12 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZTYPLSBNNGEIS-QHANTZTQSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.342 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.58 |
| Compound Name | Epipomolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.440702000000002 |
| Inchi | InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chrysosplenium Japonicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Japonicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clerodendrum Japonicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Conocephalum Japonicum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Eupatorium Japonicum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Geum Macrophyllum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Hypecoum Japonicum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
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FOUND_INto/from Phellodendron Japonicum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Phtheirospermum Japonicum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rhododendron Japonicum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Styphnolobium Japonicum (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Tripterospermum Japonicum (Plant) Rel Props:Reference: