Pollinastanol
PubChem CID: 441832
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| Compound Synonyms | Pollinastanol, 1912-66-9, CHEBI:8286, CHEMBL225858, C08833, (1S,3R,6S,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, AC1L9BQE, DTXSID60331640, 14-Methyl-9beta,19-cyclo-5alpha-cholestan-3beta-ol, Q27108041 |
|---|---|
| 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 | Cholestane steroids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6)O)))))))))))))C)))))C)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | HXQRIQXPGMPSRW-WVVGHYSUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pollinastanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Pollinastanol |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.7 |
| 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 |
| Inchi | InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/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)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19336936 - 2. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16664538