Demethylregelin
PubChem CID: 44559663
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| Compound Synonyms | 22-Hydroxy-3-oxo-12-ursen-30-oic acid, Demethylregelin, 173991-81-6, CHEMBL518044, Regelin acid, (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid, Urs-12-en-30-oic acid, 22-hydroxy-3-oxo-, (22alpha)-, BDBM50242250, AKOS032962395, FS-10482 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P07943 |
| Iupac Name | (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGMNTKNSMLYTKS-BHHXOIJJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.441 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.545 |
| Compound Name | Demethylregelin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.409302800000002 |
| Inchi | InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Centaurea Seridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrozophora Obliqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coleus Garckeanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dalbergia Stipulacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Elaeagnus Commutata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Flocktoniae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Flindersia Brayleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Jungermannia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Kummerowia Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Mascarenhasia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Meconopsis Napaulensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Merremia Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Palafoxia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Pedicularis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Perityle Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Phoebe Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Quercus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rheum Webbianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Salvia Coulteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Satureja Cuneifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Senecio Flavus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Solanum Sisymbriifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Turraeanthus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all