20-Deoxocarnosol
PubChem CID: 13855851
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| Compound Synonyms | 20-deoxocarnosol, (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol, (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(6.6.2.01,10.02,7)hexadeca-2,4,6-triene-3,4-diol, CHEMBL491879, SCHEMBL9923663, AKOS040761020, DA-49339, MS-24670, HY-122944, CS-0090598 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)C1CCC23CCCCC3C1 |
| Np Classifier Class | Abietane diterpenoids, Icetexane diterpenoids |
| Deep Smiles | OccO)cccc6[C@@]CCCC[C@@H]6C[C@@H]%10OC%10)))))C)C)))))))))CC)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CC3CCCCC32CO1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)C1CC3CCCCC23CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCVWKCGUFCXDHN-AUSJPIAWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7 |
| Logs | -3.92 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.526 |
| Synonyms | 20-deoxocarnosol |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cO |
| Compound Name | 20-Deoxocarnosol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.858477678260869 |
| Inchi | InChI=1S/C20H28O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15,21-22H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)CO3)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Pachyphylla (Plant) Rel Props:Source_db:cmaup_ingredients