Longistylin C
PubChem CID: 6446720
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| Compound Synonyms | Longistylin C, 64125-60-6, 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol, LongistylinC, Phenol, 3-methoxy-4-(3-methyl-2-butenyl)-5-(2-phenylethenyl)-, (E)-, CHEMBL445702, SCHEMBL6232761, 3-Methoxy-4-(3-methyl-2-buten-1-yl)-5-[(1E)-2-phenylethenyl]phenol, Longistyline C, CHEBI:169155, DTXSID201317571, HY-N3369, AKOS032948852, FS-8914, DA-75074, CS-0024019, NS00097170, NCGC00380786-01!3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccO)ccc6CC=CC)C)))))/C=C/cccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFAWEPOBHKEHPO-ZHACJKMWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -5.134 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.298 |
| Synonyms | longistylin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/c, cO, cOC |
| Compound Name | Longistylin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.3487791636363635 |
| Inchi | InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+ |
| Smiles | CC(=CCC1=C(C=C(C=C1OC)O)/C=C/C2=CC=CC=C2)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all