Flemichapparin C
PubChem CID: 11088179
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| Compound Synonyms | Flemichapparin C, 3-Methoxy-8,9-methylenedioxycoumestan, 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one, 16-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one, SCHEMBL13692853, CHEBI:196311, LMPK12090027, 3862-34-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6)oc=O)cc6occ5cccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H10O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIZYKBRERUNPAU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -7.032 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.33 |
| Synonyms | flemichapparin c, flemichapparin-c |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Flemichapparin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 310.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.594474721739131 |
| Inchi | InChI=1S/C17H10O6/c1-19-8-2-3-9-11(4-8)23-17(18)15-10-5-13-14(21-7-20-13)6-12(10)22-16(9)15/h2-6H,7H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788185042138