[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pent-4-enoate
PubChem CID: 9999214
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11387, P35610, O75908 |
| Iupac Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pent-4-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT143, NPT1214, NPT2584 |
| Xlogp | 4.6 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXZLBNXXSDDTEZ-QGZVFWFLSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.211 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.268 |
| Compound Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pent-4-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.652030644444445 |
| Inchi | InChI=1S/C21H22O6/c1-4-5-6-18(25)27-17(10-7-12(2)3)13-11-16(24)19-14(22)8-9-15(23)20(19)21(13)26/h4,7-9,11,17,22-23H,1,5-6,10H2,2-3H3/t17-/m1/s1 |
| Smiles | CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CCC=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all