Alliospiroside D
PubChem CID: 13939861
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| Compound Synonyms | Alliospiroside D, CHEBI:169837, DTXSID301111097, 114317-58-7, 2-[2-(4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, I(2)-D-Galactopyranoside, (1I(2),3I(2),24S,25R)-3,24-dihydroxyspirost-5-en-1-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCO)CC=CCCCC%106C))CCCC6CCC5CC)CO5)OCCCC6)O))C))))))))))C))))))))))))))CCC6O))O))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Allium cepa (onion). Alliospiroside D is found in garden onion and onion-family vegetables. |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H62O14 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPICZBAEKPIRLJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Alliospiroside D, alliospiroside d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Alliospiroside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 754.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.8393482 |
| Inchi | InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3 |
| Smiles | CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all