Campneoside
PubChem CID: 5315651
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Campneoside I, Campneoside, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)-2-methoxyethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 95519-12-3, CHEMBL450295, HY-N12718, CS-1047448, G89136 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 255.0 |
| 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)))))OC)))))[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 | 46.0 |
| 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 | 985.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P12527 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-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 | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O16 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWIYIDLFNMCIFO-HGTLEYCVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.16 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.144 |
| Synonyms | campneoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Campneoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 654.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.6192750782608725 |
| Inchi | InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/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)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)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 Berberis Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 2. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 3. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 7. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all