Specioside
PubChem CID: 11948661
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| Compound Synonyms | Specioside, 72514-90-0, [(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] (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside, CHEMBL2332355, 6-O-(p-Coumaroyl)catalpol, (-)-Specioside, 6-O-(E)-p-Coumaroylcatalpol, CHEBI:181647, DTXSID801318410, GLXC-18461, HY-N1206, BDBM50429455, AKOS040762362, FS-8992, NCGC00347822-02, beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)-6-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, CS-0016593, NCGC00347822-02_C24H28O12_2-Propenoic acid, 3-(4-hydroxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)- |
|---|---|
| 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(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 |
| 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)/C=C/cccccc6))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P07900 |
| 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] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKNVKBJSSSJNCI-UIBFFPKISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.731 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.222 |
| Synonyms | 6-o-(p-coumaroyl)catalpol, specioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, c/C=C/C(=O)OC, cO |
| Compound Name | Specioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 508.5 |
| 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 | -2.014584533333334 |
| Inchi | InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/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 | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kigelia Africana (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Stereospermum Tetragonum (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Reference:ISBN:9788185042114