Capillarisin
PubChem CID: 5281342
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| Compound Synonyms | Capillarisin, 56365-38-9, Capillarisine, 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one, DTXSID30204918, 2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone, 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-one, C08999, AC1NQYDG, X1106, CHEBI:3368, CHEMBL4475774, SCHEMBL13906076, DTXCID60127409, NTKNGUAZSFAKEE-UHFFFAOYSA-N, GLXC-18065, AKOS040761458, MS-24653, DB-052900, HY-121192, CS-0080783, G12076, Q27106050, 5,7-dihydroxy-2-(4-hydroxy-phenoxy)-6-methoxychromone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccO)cccc6O))c=O)cco6)Occcccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CC(OC2CCCCC2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=c1cc(Oc2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTKNGUAZSFAKEE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.074 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.336 |
| Synonyms | capillarisin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cOc, coc |
| Compound Name | Capillarisin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| 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 | -3.1382256086956524 |
| Inchi | InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all