Cycloartanol
PubChem CID: 12760132
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| Compound Synonyms | Cycloartanol, 4657-58-3, 3beta-Cycloartanol, UNII-52G6Q1IW86, 9,19-Cyclolanostan-3beta-ol, NSC-226173, 52G6Q1IW86, Cycloartan-3b-ol, 9,19-Cyclo-9beta-lanostan-3beta-ol, 9,19-Cyclolanostan-3-ol, (3beta)-, 9beta,19-cyclo-lanostan-3beta-ol, 24(25)-dihydrocycloartenol, 3.BETA.-CYCLOARTANOL, 9b,19-Cyclolanostan-3b-ol, (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, (3beta,9beta)-9,19-cyclolanost-3-ol, 9,19-CYCLOLANOSTAN-3.BETA.-OL, 9,19-CYCLOLANOSTAN-3-OL, (3.BETA.)-, 7,7,12,16-Tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, 9,19-CYCLO-9.BETA.-LANOSTAN-3.BETA.-OL, Cycloartanol, 14-methyl-, DTXSID30310366, (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-((2R)-6-methylheptan-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-ol, SCHEMBL455049, CHEMBL225763, DTXCID00261492, HY-N3662, LMST01100002, AKOS040761553, FS-9511, Q27261004, (3)-9,19-Cyclolanostan-3-ol, 3-Cycloartanol, 9,19-Cyclolanostan-3-ol, NSC 226173 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Minor constituent of rice bran oil. Cycloartanol is found in many foods, some of which are yellow bell pepper, orange bell pepper, garden onion, and cereals and cereal products. |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YABASAWVVRQMEU-YBXTVTTCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -6.974 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 6.31 |
| Synonyms | 9b,19-Cyclolanostan-3b-ol, Cycloartan-3b-ol, cycloartanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Cycloartanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.613119000000001 |
| Inchi | InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
| Np Classifier Superclass | Triterpenoids |
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