Chipericumin B
PubChem CID: 57381510
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| Compound Synonyms | Chipericumin B, CHEMBL2023365 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2'S,3R,3aS,3'aS,5R,7R,7aR)-3,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-3,3'a,7-trimethyl-7'-(2-methylbutanoyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,5'-2,3-dihydro-1-benzofuran]-4',6'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMINWDBAIDFTHZ-PENFJWSISA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.2 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.162 |
| Compound Name | Chipericumin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8980820000000014 |
| Inchi | InChI=1S/C27H40O7/c1-8-14(2)19(28)18-20(29)27(11-16-15(26(7,33)13-27)9-10-25(16,6)32)22(30)24(5)12-17(23(3,4)31)34-21(18)24/h14-17,31-33H,8-13H2,1-7H3/t14?,15-,16+,17+,24+,25-,26-,27+/m1/s1 |
| Smiles | CCC(C)C(=O)C1=C2[C@](C[C@H](O2)C(C)(C)O)(C(=O)[C@@]3(C1=O)C[C@H]4[C@@H](CC[C@@]4(C)O)[C@](C3)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients