Licarin A
PubChem CID: 5281836
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| Compound Synonyms | LICARIN A, 23518-30-1, CHEMBL463526, MLS000697747, CHEBI:6451, NSC-16743, 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol, ( inverted exclamation markA)-Licarin A, (+/-)-Licarin A, AC1NQZ60, DL-Licarin A, ()-Licarin A, SureCN2871101, ()-trans-Dehydrodiisoeugenol, SCHEMBL2871101, HMS2270H20, HY-N2449, BDBM50303149, AKOS037514614, FL74452, NCGC00247568-01, MS-24873, SMR000470995, CS-0022675, G16180, Q27107212, 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C/C=C/cccccc6)OC)))O[C@@H][C@H]5C))cccccc6)OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05979, P79208, n.a., O75164, P00489, O95149, P39748, P84022, O75496, P43220, Q9NUW8, P37840, Q8WZA2, P62575 |
| Iupac Name | 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITDOFWOJEDZPCF-FNINDUDTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -4.218 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.511 |
| Synonyms | dehydro diisoeugenol, dehydrodiisoeugenol, licarin a |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C, cO, cOC |
| Compound Name | Licarin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.7290304 |
| Inchi | InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1 |
| Smiles | C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all