6-Oxotingenol
PubChem CID: 10410773
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| Compound Synonyms | 6-Oxotingenol, CHEMBL1651346, (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DONGTFGGMDGRAV-ZLPWHUKASA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.618 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.065 |
| Compound Name | 6-Oxotingenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.484520400000001 |
| Inchi | InChI=1S/C28H36O4/c1-15-11-21-25(3,14-20(15)31)7-9-28(6)22-13-18(29)23-16(2)24(32)19(30)12-17(23)26(22,4)8-10-27(21,28)5/h12-13,15,21,30,32H,7-11,14H2,1-6H3/t15-,21-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)O)C)C)C)C)(CC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all