Androencecalinol
PubChem CID: 91748878
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| Compound Synonyms | Androencecalinol, NQHVGEQCFZFRTI-UHFFFAOYSA-N, Q67879689 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | COcccOCC=Cc6cc%10C=C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethenyl-7-methoxy-2H-chromene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O2 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Inchi Key | NQHVGEQCFZFRTI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | androencecalinol |
| Esol Class | Soluble |
| Functional Groups | cC=C, cC=CC, cOC |
| Compound Name | Androencecalinol |
| Exact Mass | 188.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12O2/c1-3-9-7-10-5-4-6-14-12(10)8-11(9)13-2/h3-5,7-8H,1,6H2,2H3 |
| Smiles | COC1=C(C=C2C=CCOC2=C1)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643558 - 2. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700579 - 3. Outgoing r'ship
FOUND_INto/from Ayapana Triplinervis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701210