Cedrusin
PubChem CID: 11210164
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| Compound Synonyms | Cedrusin, 75775-36-9, (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol, (7S,8R)-Cedrusin, MEGxp0_001133, CHEMBL3358859, ACon1_001168, DTXSID40973284, HY-N7724, AKOS032962374, FS-9014, NCGC00169612-01, DA-62174, CS-0135697 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCcccccc6)O))O[C@@H][C@H]5CO)))cccccc6)OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKORXOLYTWDULG-KBXCAEBGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 6.0 |
| Synonyms | cedrusin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Cedrusin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0555498 |
| Inchi | InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Forsythia Suspense (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all