1,3,7-Trihydroxy-2,4-Diisoprenylxanthone
PubChem CID: 10643491
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| Compound Synonyms | 1,3,7-trihydroxy-2,4-diisoprenylxanthone, CHEBI:67549, CHEMBL1782240, 1,3,7-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one, 1,3,7-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, CCE9, Nur77-Bcl-2 modulator CCE9, SCHEMBL10322106, GLXC-20952, BDBM50346334, 1,3,7-trihydroxy-2,4-bis(3-methylbut-2enyl)xanthone, Q27136017 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q04206, Q2M2H8, P18031 |
| Iupac Name | 1,3,7-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT721, NPT178 |
| Xlogp | 6.3 |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBJCQKZZWUEEQY-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.206 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.023 |
| Compound Name | 1,3,7-Trihydroxy-2,4-Diisoprenylxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.620228 |
| Inchi | InChI=1S/C23H24O5/c1-12(2)5-8-15-20(25)16(9-6-13(3)4)23-19(21(15)26)22(27)17-11-14(24)7-10-18(17)28-23/h5-7,10-11,24-26H,8-9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)CC=C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all