Wedelolactone
PubChem CID: 5281813
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| Compound Synonyms | Wedelolactone, 524-12-9, 7-Methoxy-5,11,12-trihydroxycoumestan, 7-Methoxy-5,11,12-trihydroxy-coumestan, 1,8,9-Trihydroxy-3-methoxycoumestan, 0K6L725GNS, CHEBI:10037, MFCD07778564, 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one, 5,11,12-Trihydroxy-7-methoxycoumestan, CHEMBL97453, DTXSID60200408, 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy-, 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one, 1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one, 1,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one, 1,8,9-TRIHYDROXY-3-METHOXY-6H-(1)BENZOFURO(3,2-C)CHROMEN-6-ONE, UNII-0K6L725GNS, 1,8,9-trihydroxy-3-methoxy-(1)benzofuro(3,2-c)chromen-6-one, 1,8,9-trihydroxy-3-methoxy-(1)benzoxolo(3,2-c)chromen-6-one, IKK Inhibitor II, Wedelolactone (Standard), SCHEMBL601220, GTPL5551, HY-N0551R, DTXCID20122899, Wedelolactone, analytical standard, 1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-c]chromen-6-one, HMS2043P19, BCP19859, HY-N0551, BDBM50096619, HB4124, LMPK12090046, s9042, AKOS015897173, CCG-208289, FW73945, SMP2_000112, NCGC00163667-01, NCGC00163667-02, NCGC00163667-03, Wedelolactone, >=98% (HPLC), powder, AC-34562, DA-59126, LS-14463, CS-0009079, W0015, K00058, SR-05000002318, Q6586709, SR-05000002318-2, BRD-K53635676-001-01-5, BRD-K53635676-001-02-3, Wedelolactone, 7-Methoxy-5,11,12-trihydroxy-coumestan, B0005-464576, Wedelolactone, European Pharmacopoeia (EP) Reference Standard, 1,8,9-Trihydroxy-3-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one, 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one, Wedelolactone, 637-054-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccO)ccc6)oc=O)cc6occ5cccc6)O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, Q9ES14, O15111, O14920, P16152, O75828, P10828, P46063, P27695, Q7WZI7, Q9NUW8, P51450, Q9F4F7, P02791, Q03164, O97447, P54132, O50979, Q92830, Q13951, P11473, Q9UBT6, P11021, O42275, P81908, P54646, Q8IU85, Q96NX5, Q9UQM7, Q13554, Q13557, Q13555, Q16566, Q96RR4, P24941, Q00534, Q00532, O96017, P49759, P49760, P49761, Q9HCP0, P78368, Q9Y6M4, O43293, Q09013, P49841, P23458, P36507, P52564, Q99683, Q15759, P27361, Q16659, Q9P289, P51955, Q9HC98, O95747, O96013, Q9P286, Q9NQU5, Q00536, O15530, P11309, Q9P1W9, Q86V86, P53350, O00444, P17612, Q9BVS4, P51812, Q9H2G2, O94804, O75716, Q9UEE5, Q15208, Q13043, Q9UKE5, Q96KB5, Q99986, Q86Y07, Q8IV63, O00506, K7GQZ4, O75530 |
| Iupac Name | 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT570, NPT1581, NPT46, NPT47, NPT49, NPT50, NPT58 |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O7 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQDCKJKKMFWXGB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -4.143 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.786 |
| Synonyms | wedelolactone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Wedelolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| 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 | -4.06480032173913 |
| Inchi | InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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