Praeruptorin B
PubChem CID: 5319259
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| Compound Synonyms | Praeruptorin B, 81740-07-0, Anomalin, [8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate, 73069-28-0, (+/-)-Praeruptorin B, 73069-26-8, Praeruptorin-B, SCHEMBL3380751, CHEMBL3596578, AKOS015916585, FS-9594, AC-34003, DA-57018, 2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9,10-diyl ester, (Z)- |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0A0J7, A0A0C5K5S3, P08183 |
| Iupac Name | [8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT668 |
| Xlogp | 4.3 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNTWXEIQXBRCPS-FNCQTZNRSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.651 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.389 |
| Compound Name | Praeruptorin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.996292677419356 |
| Inchi | InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+ |
| Smiles | C/C=C(\C)/C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all