Kanzonol F
PubChem CID: 101666840
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| Compound Synonyms | Kanzonol F, CHEMBL4638927, (1R,13R)-15-methoxy-7,7-dimethyl-16-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol, (1R,13R)-15-methoxy-7,7-dimethyl-16-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo(11.8.0.02,11.04,9.014,19)henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol, CHEBI:176050, BDBM50539735 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1R,13R)-15-methoxy-7,7-dimethyl-16-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.5 |
| Molecular Formula | C26H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVHCNENPWOPFOI-AVRWGWEMSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.446 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.767 |
| Compound Name | Kanzonol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.975382612903226 |
| Inchi | InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25+/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all