Surinamensin
PubChem CID: 5281868
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| Compound Synonyms | Surinamensin, (-)-Virolin, 68143-82-8, (1R,2R)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol, CHEBI:9365, CHEMBL2313009, (+)-Surinamensin, C10888, AC1NQZ7L, Q27108361, Benzenemethanol, 3,4,5-trimethoxy-alpha-(1-(2-methoxy-4-(1-propenyl)phenoxy)ethyl)-, (R*,R*-(E))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C/C=C/cccccc6)OC)))O[C@@H][C@@H]cccOC))ccc6)OC)))OC))))))O))C |
| Heavy Atom Count | 28.0 |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNEPYGTUEWFPKT-BUNWUOFNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.989 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.92 |
| Synonyms | surinamensin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C, cOC |
| Compound Name | Surinamensin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| 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 | -4.529394857142857 |
| Inchi | InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC |
| Nring | 2.0 |
| 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 Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Calus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Calamus Erectus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Calamus Huegelianus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Calamus Latifolius (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Calamus Rotang (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Calamus Thwaitesii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Calamus Travancoricus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Calamus Viminalis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006