Bvryltbigiaadd-uhfffaoysa-
PubChem CID: 269324
Connections displayed (default: 10).
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| Compound Synonyms | Isobutylshikonin, NSC110264, SCHEMBL4275820, BVRYLTBIGIAADD-UHFFFAOYSA-, BVRYLTBIGIAADD-UHFFFAOYSA-N, AKOS037514505, NSC-110264, 2-(1-isobutanoyloxy-4-methyl-3-pentenyl)-5,8-dihydroxy-1,4-naphthoquinone, 1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl isobutyrate, 5162-00-5, InChI=1/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVRYLTBIGIAADD-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.173 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.255 |
| Compound Name | Bvryltbigiaadd-uhfffaoysa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.722187230769231 |
| Inchi | InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3 |
| Smiles | CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients