Heterotropan
PubChem CID: 126324
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| Compound Synonyms | Heterotropan, 73036-51-8, 1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene, 1,1'-(3,4-dimethylcyclobutane-1,2-diyl)bis(2,4,5-trimethoxybenzene), MEGxp0_001334, Benzene, 1,1'-(3,4-dimethyl-1,2-cyclobutanediyl)bis(2,4,5-trimethoxy-, DTXSID20993809, CHEBI:191620, (1alpha,2beta,3beta,4alpha)-isomer of magnosalin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC2C2CCCCC2)CC1 |
| Np Classifier Class | Minor lignans, Neolignans |
| Deep Smiles | COcccOC))ccc6CCC)CC4cccOC))ccc6OC))))OC)))))))C))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Cyclobutane lignans |
| Description | Constituent of Acorus calamus (sweet flag). Acoradin is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | C1CCC(C2CCC2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene |
| Prediction Hob | 1.0 |
| Class | Cyclobutane lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.9 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCC2c2ccccc2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCERJEZPIONOJU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -5.183 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.621 |
| Synonyms | Acoradin, Bisasaricin, (1alpha,2beta,3beta,4alpha)-Isomer OF magnosalin, Heterotropan, Magnosalin, acoradin, heterotropan |
| Esol Class | Moderately soluble |
| Functional Groups | cOC |
| Compound Name | Heterotropan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.283686800000001 |
| Inchi | InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3 |
| Smiles | CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclobutane lignans |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Rhizoma (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference: - 4. Outgoing r'ship
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