Squamulosone
PubChem CID: 636442
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| Compound Synonyms | Squamulosone, 34413-94-0, Aromadendr-1(10)-en-9-one, (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one, AC1LCS8N, DTXSID90348367 |
|---|---|
| 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 | CC1CC2CCCC2C2CC2C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC=CC)C=O)C[C@@H][C@H][C@H]%107)C3C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC2C2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCC2C2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUIPJCVSKAWFTI-KLPZLMTLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.968 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.793 |
| Synonyms | squamulosone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C |
| Compound Name | Squamulosone |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.146708 |
| Inchi | InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)C |
| Nring | 3.0 |
| 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 Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662595 - 4. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all