Alphitolic acid
PubChem CID: 12305768
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| Compound Synonyms | Alphitolic acid, 19533-92-7, 2alpha-Hydroxybetulinic acid, 2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid, CHEMBL511805, CHEBI:67600, 2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid, Aophitolic acid, (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid, Alphitolsaure, SCHEMBL1954405, HY-N2855, BDBM50249188, AKOS032948680, DA-48669, FS-10539, CS-0023433, C16912, Q27136070, (2alpha,3beta)-2,3-Dihydroxylup-20(29)-en-28-oic acid, Lup-20(29)-en-28-oic acid, 2,3-dihydroxy- (8CI), (2,3)-2,3-Dihydroxylup-20(29)-en-28-oic acid, 3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv., 2-Hydroxybetulinic acid, Alphitolic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P08151, n.a., Q04206 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1896, NPT721 |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFCVZKFJHRCLCC-PGOIBATFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -4.106 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.851 |
| Synonyms | alphitolic, alphitolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Alphitolic 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.193702000000002 |
| Inchi | InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Andropogon Laniger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Sarothroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Barbarea Verna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Blitum Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dryobalanops Sumatrensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 9. Outgoing r'ship
FOUND_INto/from Ipomoea Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Micranthes Stellaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Orthocaulis Attenuatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Oxytropis Pseudoglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Pedicularis Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rabdosia Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Scabiosa Pyrenaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sonchus Gummifer (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Stephania Hispidula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Xylosalsola Richteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Xyris Semifuscata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference:ISBN:9788185042084