Osmanthuside B
PubChem CID: 10438425
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| Compound Synonyms | osmanthuside B, 94492-23-6, [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(4-hydroxyphenyl)-2-propenoate], ((2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, OSMANTHUSIDEB, CHEMBL448999, CHEBI:168050, DTXSID801317181, HY-N12361, DA-56497, CS-0899016 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRTREKIVGSNQRM-DQHNYDBYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.871 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.748 |
| Synonyms | osmanthuside b |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Osmanthuside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 592.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.1318113714285745 |
| Inchi | InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Scandens (Plant) Rel Props:Reference:ISBN:9788185042145