Catalposide
PubChem CID: 93039
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| Compound Synonyms | Catalposide, 6736-85-2, Hydroxybenzoyl catalpol, EINECS 229-789-1, UNII-7KD7K3964H, 7KD7K3964H, CATALPOSIDE [MI], (HYDROXYBENZOYL)CATALPOL, CHEMBL2332354, CATALPOL 6-P-HYDROXYBENZOATE, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxybenzoyl)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))-, .BETA.-D-GLUCOPYRANOSIDE, (1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, [(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-hydroxybenzoate, ((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-hydroxybenzoate, ((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-hydroxybenzoate, (1S,2S,4S,5S,6S,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,)dec-7-en-5-yl 4-hydroxybenzoic acid, (1S,2S,4S,5S,6S,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,]dec-7-en-5-yl 4-hydroxybenzoic 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-hydroxybenzoate, SCHEMBL419598, DTXSID30986621, ((1aS,1bS,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) 4-hydroxybenzoate, [(1aS,1bS,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxybenzoate, HY-N3552, BDBM50429458, AKOS032962388, MC06905, NCGC00347848-02, 1a(S)alpha,1bbeta,2beta,5abeta,6beta,6aalpha-Hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl beta-D-glucopyranoside, MS-28964, CS-0023820, NS00046512, E88694, 229-789-1, BETA-D-GLUCOPYRANOSIDE, (1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, Catalpin, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c] pyran-2-yl-b-D-glucopyranoside, Hydroxybenzoyl catalpol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| 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))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P07900, n.a. |
| 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-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O12 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXSACQOOWZMGSE-RWORTQBESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.872 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.034 |
| Synonyms | catalposide |
| 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 |
| Compound Name | Catalposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 482.4 |
| 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 | -1.6555038352941187 |
| Inchi | InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Buddleja Globosa (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gymnosporia Spinosa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rhodiola Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Solanum Mauritianum (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Reference:ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Veronica Persica (Plant) Rel Props:Reference:ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Vicia Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all