(25S)-5beta-spirostan-3beta-yl beta-D-glucoside
PubChem CID: 440454
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| Compound Synonyms | Asparagoside A, 14835-43-9, (25S)-5beta-spirostan-3beta-yl beta-D-glucoside, (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol, (25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside, (25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside, CHEBI:15579, DTXSID70331494, ZNEIIZNXGCIAAL-TXUJEBAWSA-N, NS00094783, C08886, Q27098116, (25S)-5-beta-spirostan-3-beta-ol 3-0-beta-D-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H54O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNEIIZNXGCIAAL-TXUJEBAWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.443 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.379 |
| Synonyms | asparagoside a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC |
| Compound Name | (25S)-5beta-spirostan-3beta-yl beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.317479400000002 |
| Inchi | InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Acutifolius (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Asparagus Adscendens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Asparagus Africanus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Asparagus Laevissimus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 12. Outgoing r'ship
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