Inflexarabdonin I
PubChem CID: 44421635
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| Compound Synonyms | inflexarabdonin I, (1S,3S,4S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-6,15-dione, (1S,3S,4S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione, CHEMBL224372, 148225-29-0 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3S,4S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONIKMXSBGJJNBQ-ATEWWHSOSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.817 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.99 |
| Compound Name | Inflexarabdonin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.877628 |
| Inchi | InChI=1S/C20H28O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-13,15-16,21-22H,1,5-9H2,2-4H3/t11-,12+,13+,15-,16+,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1[C@H](C[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Inflexa (Plant) Rel Props:Source_db:cmaup_ingredients