,-Dimethylacrylalkannin
PubChem CID: 91668469
Connections displayed (default: 10).
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| Compound Synonyms | ,-Dimethylacrylalkannin, MFCD11042253 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKTWFAFZWVRLPK-HXUWFJFHSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.489 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.405 |
| Compound Name | ,-Dimethylacrylalkannin |
| Prediction Hob Swissadme | 0.0 |
| 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 | -5.054930644444445 |
| Inchi | InChI=1S/C21H22O6/c1-6-16(25)27-20(21(4,5)10-11(2)3)12-9-15(24)17-13(22)7-8-14(23)18(17)19(12)26/h6-10,20,22-23H,1H2,2-5H3/t20-/m1/s1 |
| Smiles | CC(=CC(C)(C)[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Onosma Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients