Cleomiscosin B
PubChem CID: 156875
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| Compound Synonyms | Cleomiscosin B, 76985-93-8, (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one, (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano(3,2-h)(1,4)benzodioxin-9-one, DTXSID00998271, AKOS040763544, DA-62386, HY-123899, CS-0086779, G88892, (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2H,3H-[1,4]dioxino[2,3-h]chromen-9-one, 2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-pyrano[2,3-f][1,4]benzodioxin-9-one |
|---|---|
| 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 | CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1 |
| Np Classifier Class | Coumarinolignans |
| Deep Smiles | OC[C@H]OccOC))cccc6O[C@@H]%10cccccc6)OC)))O))))))))oc=O)cc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarinolignans |
| Scaffold Graph Node Level | OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1 |
| 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 |
| Iupac Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(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)OC(c1ccccc1)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGADTAYOFHOFIW-NVXWUHKLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.133 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.936 |
| Synonyms | cleomiscosin b |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Cleomiscosin B |
| 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)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)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=C(C=C4C=CC(=O)OC4=C3O2)OC)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 Banisteriopsis Caapi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cleome Viscosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17604358 - 3. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Purpurea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17087085 - 8. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all