Picroside Ii
PubChem CID: 11944602
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| Compound Synonyms | Picroside II, Vanilloyl catalpol, 39012-20-9, 6-Vanilloylcatalpol, Ampicoside, XX0PFP9RVI, UNII-XX0PFP9RVI, EINECS 254-247-6, 1961245-47-5, DTXSID30904845, [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate, (1AS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate, (1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXY-3-METHOXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL .BETA.-D-GLUCOPYRANOSIDE, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-C)pyran-2-yl beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, (1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXY-3-METHOXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, .BETA.-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXY-3-METHOXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, (1AS-(1A.ALPHA.,1B.BETA.,2.BETA.,5A.BETA.,6.BETA.,6A.ALPHA.))-, [2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate, beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-C)pyran-2-yl, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-, beta-d-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha)]-, ((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) 4-hydroxy-3-methoxybenzoate, ((1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 4-hydroxy-3-methoxybenzoate, (1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-5-yl 4-hydroxy-3-methoxybenzoic acid, (1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 4-hydroxy-3-methoxybenzoic acid, [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate, Picroside II (Standard), CHEMBL510404, MEGxp0_001244, ACon1_001520, HY-N0408R, DTXCID601333961, HY-N0408, s3765, AKOS037514782, CCG-269786, NCGC00180420-01, NCGC00180420-03, NCGC00180420-04, CS-0008940, BRD-K40184968-001-01-7, (1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,9-DIOXATRICYCLO[4.4.0.0(2),?]DEC-7-EN-5-YL 4-HYDROXY-3-METHOXYBENZOATE, 254-247-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)OC)))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O13 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKNILCMFRRDTEY-NUGKWEEESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.971 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.04 |
| Synonyms | 6-vanilloylcatalpol, 6-vanilloylcatalpol (picroside ii), amphicoside, picroside 2, picroside ii, picroside iis, picrosides ii |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, cC(=O)OC, cO, cOC |
| Compound Name | Picroside Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 512.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.7495101333333352 |
| Inchi | InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dianella Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Incarvillea Emodi (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19904996 - 8. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788172362461 - 11. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Reference:ISBN:9788185042145 - 13. Outgoing r'ship
FOUND_INto/from Rhodiola Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Reference:ISBN:9788185042145 - 15. Outgoing r'ship
FOUND_INto/from Veronica Cuneifolia (Plant) Rel Props:Reference:ISBN:9770976605004 - 16. Outgoing r'ship
FOUND_INto/from Veronica Hederifolia (Plant) Rel Props:Reference:ISBN:9770976605004 - 17. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Reference:ISBN:9770976605004 - 18. Outgoing r'ship
FOUND_INto/from Veronica Peregrina (Plant) Rel Props:Reference:ISBN:9770976605004 - 19. Outgoing r'ship
FOUND_INto/from Veronica Persica (Plant) Rel Props:Reference:ISBN:9770976605004; ISBN:9788185042145 - 20. Outgoing r'ship
FOUND_INto/from Vicia Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients