(+)-S-Myricanol glucoside
PubChem CID: 14059610
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| Compound Synonyms | (+)-S-Myricanol glucoside, 449729-89-9, Myricanol 5-glucoside, 2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, (11R)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl, Myricanol glucoside, (+)-S-Myricanol 5-beta-D-glucopyranoside, CHEBI:169120, AKOS040762823, MM44398, 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1(2),?]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.1^{2,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCC2CCCC(C2)C2CCC(CC3CCCCC3)C(CCC1)C2 |
| Np Classifier Class | Biaryl type diarylheptanoids |
| Deep Smiles | OCCOCOccCCCCCO)CCccc-cc%13)cc%15OC)))OC))))cO)cc6))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of Myrica rubra (Chinese bayberry). Myricanol 5-glucoside is found in fruits. |
| Scaffold Graph Node Level | C1CCCC2CCCC(C2)C2CCC(OC3CCCCO3)C(CCC1)C2 |
| Classyfire Subclass | Cyclic diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O10 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1ccc(OC3CCCCO3)c(c1)CCCCCCC2 |
| Inchi Key | NPSYWDNXSMBWKP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Myricanol 5-glucoside, Myricanol glucoside, Myricanol-15-glucoside, myricanol glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC, cOC(C)OC |
| Compound Name | (+)-S-Myricanol glucoside |
| Exact Mass | 520.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 520.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3 |
| Smiles | COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788185042114