(+)-Tephropurpurin
PubChem CID: 10047971
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| Compound Synonyms | (+)-Tephropurpurin, [(+)-5'',5''-dimethyl-4''alpha-acacetoxytetrahydrofurano(2'',3''-b)-dihydrofurano(4',5'-h)-2'-methoxy-6'-hydroxychalcone], TEPHROPURPURIN, CHEMBL457943, LMPK12120211 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CC3CCCC3C2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO[C@@H][C@H]c5cc9C=O)/C=C/cccccc6))))))))))O)))[C@H]CO5)C)C))OC=O)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OC3OCCC3C2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P47199, n.a. |
| Iupac Name | [(1R,3aS,8bR)-8-hydroxy-6-methoxy-2,2-dimethyl-7-[(E)-3-phenylprop-2-enoyl]-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C1CCOC1O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BICKLHZENLKHGI-LXEULODHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.856 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.913 |
| Synonyms | (+) tephropurpurin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, c/C=C/C(c)=O, cO, cOC, cO[C@H](C)OC |
| Compound Name | (+)-Tephropurpurin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.894635412903226 |
| Inchi | InChI=1S/C24H24O7/c1-13(25)29-22-20-19-17(30-23(20)31-24(22,2)3)12-16(28-4)18(21(19)27)15(26)11-10-14-8-6-5-7-9-14/h5-12,20,22-23,27H,1-4H3/b11-10+/t20-,22-,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=CC(=C(C(=C23)O)C(=O)/C=C/C4=CC=CC=C4)OC)OC1(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all