Plantainoside D
PubChem CID: 9986606
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| Compound Synonyms | Plantainoside D, 147331-98-4, CHEMBL452413, [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((2R,3R,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 3,4-Dihydroxyphenethyl 3-O-beta-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranoside, HY-N5063, XFA33198, BDBM50269518, AC-34089, MS-30913, CS-0032237 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]COC=O)/C=C/cccccc6)O))O))))))))))O[C@H][C@@H]6O))OCCcccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P17252 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT182 |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O16 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBZYUWGJNYOKHT-ZKDZFUIGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -1.829 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.207 |
| Synonyms | 3-o-beta-d-glucopyranosyl,6-o-(3,4-dihydroxycinnamoyl)-2-(3,4-dihydroxyph+, plantainoside d |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Plantainoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 640.6 |
| 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 | -2.5869975333333364 |
| Inchi | InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Bacopa Monniera (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Penstemon Linarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Plantago Hostifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all