Cleomiscosin A
PubChem CID: 442510
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| Compound Synonyms | Cleomiscosin A, 76948-72-6, CHEBI:3740, (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one, NSC 346197, 1482512-83-3, (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-(1,4)dioxino(2,3-h)chromen-9-one, (2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one, trans-(+/-)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one, NSC 346197, CHEMBL510091, SCHEMBL2727534, DTXSID701317390, 9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(+-)-, HY-N3595, AKOS032948582, MS-26372, CS-0023911, C09922, Q27106181, (2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[2,3-f][1,4]benzodioxin-9-one, 9H-pyrano[2,3-f]-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CC(C4CCCCC4)CCC3C2C1 |
| Np Classifier Class | Coumarinolignans |
| Deep Smiles | OC[C@H]OccO[C@@H]6cccccc6)OC)))O)))))))cOC))ccc6oc=O)cc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarinolignans |
| Scaffold Graph Node Level | OC1CCC2CCC3OC(C4CCCCC4)COC3C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)OCC(c1ccccc1)O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCBGWPJNUZMLCA-NVXWUHKLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.133 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.936 |
| Synonyms | cleomiscosin a |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Cleomiscosin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| 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 | -2.6651643428571434 |
| Inchi | InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Acer Pictum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17366738 - 2. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Banisteriopsis Caapi (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Cleome Viscosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17604358 - 16. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Garcinia Purpurea (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Phyllanthus Simplex (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Stachys Affinis (Plant) Rel Props:Source_db:npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all