[(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
PubChem CID: 46833402
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| Compound Synonyms | CHEMBL1096404 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOQGEXIRPAMZFA-KRWDZBQOSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.015 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.424 |
| Compound Name | [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.918825028571429 |
| Inchi | InChI=1S/C22H24O6/c1-12(2)6-8-17(28-19(25)10-13(3)4)14-11-16(24)20-18(27-5)9-7-15(23)21(20)22(14)26/h6-7,9-11,17,23H,8H2,1-5H3/t17-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)OC)OC(=O)C=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all