Kadsurin A
PubChem CID: 442885
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| Compound Synonyms | Kadsurin A, 99340-07-5, CHEMBL37432, CHEBI:6098, (2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one, C10640, AC1L9DKW, DTXSID50331992, HY-N3436, ZINC04098815, AKOS032948266, NCGC00347709-02, XK178298, NP-013719, CS-0024230, Q27107067, (2S,3R,3aS,7aR)-5-allyl-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-3,7-dihydro-2H-benzofuran-6-one, 6(2H)-Benzofuranone,2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propenyl)-, (2S,3R,3aS,7aR)- |
|---|---|
| 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 | CC1CCC2CC(C3CCC4CCCC4C3)CC2C1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | C=CCC=C[C@]OC))[C@H]C)[C@H]O[C@@]5CC9=O)))OC))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC1CCC2CC(C3CCC4OCOC4C3)OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC(c3ccc4c(c3)OCO4)OC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YVRYZXAHRGGELT-MZNUGIIHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.63 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.005 |
| Synonyms | kadsurin a |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)C(C)=CC, COC, CO[C@@](C)(C)OC, c1cOCO1 |
| Compound Name | Kadsurin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5332298444444454 |
| Inchi | InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| 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 Castilleja Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Forsythia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Trigyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Huperzia Miyoshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Kadsura Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Piper Hamiltonii (Plant) Rel Props:Reference:ISBN:9780387706375 - 11. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Piper Schmidtii (Plant) Rel Props:Reference:ISBN:9788172362461 - 13. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all