Cinnzeylanol
PubChem CID: 44559448
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| Compound Synonyms | Cinnzeylanol, Ryanodol, 3-deoxy-, 62394-04-1, (1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol, CHEMBL463605, CHEBI:169400, AKOS040761508, CS-0023902 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC23CC4CC(C5CCC4C52)C3C1 |
| Np Classifier Class | Hirsutane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@][C@@][C@@H]6O))O[C@@][C@@][C@@]5O)[C@@][C@@]8C)C6))O)C[C@]5O)CC)C))))))C))O))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O7 |
| Scaffold Graph Node Bond Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVHZPQAYPSOHQT-AEOFTGFYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Synonyms | cinnazeylanol |
| Esol Class | Very soluble |
| Functional Groups | CO, C[C@](C)(O)OC |
| Compound Name | Cinnzeylanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6348077999999997 |
| Inchi | InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788171360536