Lithospermidin B
PubChem CID: 5319057
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| Compound Synonyms | Lithospermidin B, [(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 3-methylbutanoate, 83415-79-6, AKOS040752614, HY-124427 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEXHSSJAIYSMOW-BQYQJAHWSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.356 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.586 |
| Compound Name | Lithospermidin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.973350628571429 |
| Inchi | InChI=1S/C21H24O7/c1-11(2)9-17(25)28-16(7-8-21(3,4)27)12-10-15(24)18-13(22)5-6-14(23)19(18)20(12)26/h5-8,10-11,16,22-23,27H,9H2,1-4H3/b8-7+ |
| Smiles | CC(C)CC(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients