Guaia-1(10),11-dien-9-one
PubChem CID: 529455
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| Compound Synonyms | Guaia-1(10),11-dien-9-one, UYGROYIOOPLGAS-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C)C2CCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCCCCC=C)CC=CC)CC5)))C7=O))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC(O)C2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)C2=CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYGROYIOOPLGAS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.978 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.576 |
| Synonyms | guaia-1(10),11-dien-9-one, guaia-3,9-dien-11-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)C(C)=C(C)C |
| Compound Name | Guaia-1(10),11-dien-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1752079999999996 |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)14(13)15(12)16/h9,12-13H,3,5-8H2,1-2,4H3 |
| Smiles | CC1=C2C(CC1)C(=C)CCC(C2=O)C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699704