(3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
PubChem CID: 163038438
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANEGWFDHDHYTBO-CYBMUJFWSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.93 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.028 |
| Compound Name | (3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.376148933333334 |
| Inchi | InChI=1S/C23H24O7/c1-6-22(2,3)15-17(27)11-9-13(25)23(4,5)30-19(11)14-16(26)10-7-8-12(24)18(28)20(10)29-21(14)15/h6-8,13,24-25,27-28H,1,9H2,2-5H3/t13-/m1/s1 |
| Smiles | CC1([C@@H](CC2=C(C(=C3C(=C2O1)C(=O)C4=C(O3)C(=C(C=C4)O)O)C(C)(C)C=C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients