Gerontoxanthone A
PubChem CID: 11948658
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| Compound Synonyms | gerontoxanthone A, MLS000697637, SMR000470964, 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo(11.8.0.03,11.05,9.015,20)henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one, 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one, CHEMBL517514, BDBM53426, cid_11948658, HMS2269N05, 121825-52-3 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10520, Q9Y253, P84022, P17405, O75496, Q99700, P43220, P38398, Q9NUW8, P10276, P35869 |
| Iupac Name | 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one |
| Prediction Hob | 1.0 |
| Target Id | NPT3201 |
| Xlogp | 5.0 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNHZDINWEJCMRF-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.611 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.207 |
| Compound Name | Gerontoxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.158063979310346 |
| Inchi | InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3 |
| Smiles | CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all