[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 44429837
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| Compound Synonyms | acetoside, BDBM50377909 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| 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))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O |
| Heavy Atom Count | 44.0 |
| 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 | 936.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBSKJMQYURKNSU-QYBPYJDPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.135 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.085 |
| Synonyms | acetoside, acteoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, C[C@@H](OC)OC, c/C=C/C(=O)OC, cO |
| Compound Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 624.6 |
| 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 | -2.8732885818181857 |
| Inchi | InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25-,26-,27-,28-,29-/m1/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)O)CO)OCCC4=CC(=C(C=C4)O)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 Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
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FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15386192 - 34. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 35. Outgoing r'ship
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