Ceanothic Acid
PubChem CID: 161352
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| Compound Synonyms | Ceanothic acid, 21302-79-4, Emmolic acid, 38P86ZU018, CEANOTHIC ACID [MI], CHEMBL491069, (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid, UNII-38P86ZU018, 2.ALPHA.-CARBOXY-3.BETA.-HYDROXY-A(1)-NORLUP-20(29)-EN-28-OIC ACID, A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)-, 3'H-CYCLOPENTA(3,4)-18-NORANDROST-3-ENE-3',13-DICARBOXYLIC ACID, TETRAHYDRO-4'-HYDROXY-4,5',5',9-TETRAMETHYL-15-(1-METHYLETHENYL)-, (3.BETA.,3'.BETA.,4.ALPHA.,4'.ALPHA.,5.BETA.,8.ALPHA.,9.BETA.,10.ALPHA.,13.ALPHA.,14.BETA.,15.BETA.)-, (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo(11.7.0.02,10.05,9.014,18)icosane-5,15-dicarboxylic acid, SCHEMBL965383, A(1)-Norlup-20(29)-en-28-oic acid, 2.alpha.-carboxy-3.beta.-hydroxy-, A(1)-Norlup-20(30)-en-28-oic acid, 2.alpha.-carboxy-3.beta.-hydroxy-, DTXSID20943809, A(1),23-Dinorlup-20(29)-en-28-oic acid, 2.alpha.-carboxy-3.beta.-hydroxy-, A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2.alpha.,3.beta.)-, HY-N3558, BDBM50377959, AKOS040760316, DA-73088, MS-29047, CS-0023840, G13922, Q27256803, 2ALPHA-CARBOXY-3BETA-HYDROXY-A(1)-NORLUP-20(29)-EN-28-OIC ACID, A(1),23-Dinorlup-20(29)-en-28-oic acid, 2alpha-carboxy-3beta-hydroxy-, A(1)-Norlup-20(29)-en-28-oic acid, 2alpha-carboxy-3beta-hydroxy-, A(1)-Norlup-20(30)-en-28-oic acid, 2alpha-carboxy-3beta-hydroxy-, 2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1h)-dicarboxylic acid, 3'H-CYCLOPENTA(3,4)-18-NORANDROST-3-ENE-3',13-DICARBOXYLIC ACID, TETRAHYDRO-4'-HYDROXY-4,5',5',9-TETRAMETHYL-15-(1-METHYLETHENYL)-, (3BETA,3'BETA,4ALPHA,4'ALPHA,5BETA,8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,15BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 |
| Np Classifier Class | Abeolupane triterpenoids, 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@@H]C=O)O))[C@@H]C5C)C))O)))))))))))))C=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P08151, n.a. |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLCHQSHZHFLMJH-VILVJDKQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.492 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.456 |
| Synonyms | ceanothic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Ceanothic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.434896600000002 |
| Inchi | InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,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@H]([C@@H](C5(C)C)O)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 Glycosmis Mauritiana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Mauritiana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Lysimachia Mauritiana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Glabrata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Ziziphus Oenoplia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ziziphus Oenopolia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ziziphus Sativa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ziziphus Xylopyrus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Zizyphus Abyssinica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Zizyphus Glabrata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Zizyphus Mauritiana (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Zizyphus Mucronata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Zizyphus Nummularia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Zizyphus Oenoplia (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Zizyphus Rugosa (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Zizyphus Vulgaris (Plant) Rel Props:Reference: