gerontoxanthone I
PubChem CID: 14412270
Connections displayed (default: 10).
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| Compound Synonyms | gerontoxanthone I, MLS000697632, SMR000470960, CHEMBL478791, BDBM53423, cid_14412270, HMS2271P03, 1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-9-xanthenone, 1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one, 4-(1,1-dimethylallyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)xanthone, 4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-1,3,5,6-tetrakis(oxidanyl)xanthen-9-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10520, O75164, Q16236, P87108, C4YTQ8, Q63470, P84022, P07900, Q8IL32, O75874, O75496, Q99700, P43220, Q13526, Q77YF9, Q9NUW8, Q13148, Q03431, P63092, O95398, P35869 |
| Iupac Name | 1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT918 |
| Xlogp | 6.0 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHKQTNVZRNUENO-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.372 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.451 |
| Compound Name | gerontoxanthone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.492463179310345 |
| Inchi | InChI=1S/C23H24O6/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all