Tricyclodehydroisohumulone
PubChem CID: 442926
Connections displayed (default: 10).
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| Compound Synonyms | Tricyclodehydroisohumulone, 56143-68-1, DTXSID30332008, (1S,5S,8R,10R)-2,5-dihydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-prop-1-en-2-yltricyclo[6.3.0.01,5]undec-2-ene-4,6-dione, C10723, CHEBI:9698, DTXCID30283102, (2R,3aR,5aS,8aS)-5a,8-dihydroxy-2-isopropenyl-3,3-dimethyl-7-(3-methylbutanoyl)-1,2,3a,4-tetrahydrocyclopenta(c)pentalene-5,6-dione, (2R,3aR,5aS,8aS)-5a,8-dihydroxy-2-isopropenyl-3,3-dimethyl-7-(3-methylbutanoyl)-1,2,3a,4-tetrahydrocyclopenta[c]pentalene-5,6-dione, Q27108473 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,8R,10R)-2,5-dihydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-prop-1-en-2-yltricyclo[6.3.0.01,5]undec-2-ene-4,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWIQQNKUKZZJRP-QZHPCCELSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.944 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.486 |
| Compound Name | Tricyclodehydroisohumulone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.01579 |
| Inchi | InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,24,26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all