Kusunokinin
PubChem CID: 384876
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| Compound Synonyms | Kusunokinin, (-)-KUSUNOKININ, 58311-20-9, (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one, NSC675472, (3R,4R)-3-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one, 2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]dihydro-, (3R,4R)-, 2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]dihydro-, (3R-trans)-, (3R,4R)-3-(Benzo(d)(1,3)dioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one, 2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylmethyl)-4-((3,4-dimethoxyphenyl)methyl)dihydro-, (3R,4R)-, 2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylmethyl)-4-((3,4-dimethoxyphenyl)methyl)dihydro-, (3R-trans)-, CHEMBL2228191, HY-N10798, AKOS040734704, FS-7617, NSC-675472, CS-0636350 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6OC)))))C[C@H]COC=O)[C@@H]5Ccccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O6 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEVKKQBBEVGIKN-JKSUJKDBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.228 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.275 |
| Synonyms | kusunokinin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c1cOCO1, cOC |
| Compound Name | Kusunokinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| 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 | -4.450775088888889 |
| Inchi | InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4)OC |
| Nring | 4.0 |
| 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 Adiantum Caudatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Adiantum Chilense (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Adiantum Incisum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Adiantum Lunulatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Adiantum Malesianum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Adiantum Monochlamys (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Adiantum Myriosorum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Adiantum Philippense (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Adiantum Sulphureum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Adiantum Venustum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Asplenium Bulbiferum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Asplenium Dalhousiae (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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FOUND_INto/from Asplenium Polyodon (Plant) Rel Props:Reference: - 20. Outgoing r'ship
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FOUND_INto/from Asplenium Trichomanes (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Asplenium Yoshinagae (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 25. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all