Avenacoside B
PubChem CID: 71581002
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| Compound Synonyms | Avenacoside B, CHEBI:2938, (3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside, nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside} 26-O-beta-D-glucopyranoside, Nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside, (3beta,22S,25S)-3-((6-deoxy-alpha-L-mannopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranosyl)oxy)-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside, nuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside) 26-O-beta-D-glucopyranoside, Nuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranoside, CHEMBL4635475, C08888, Q27105893, nuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 434.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3(C2)CC2CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8)CC7CC7CCCCC7)CC6CCC54)C2C3)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]O5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCC3(CC4C(CC5C4CCC4C6CCC(OC7OCC(OC8CC(OC9CCCCO9)CCO8)CC7OC7CCCCO7)CC6CCC45)O3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H92O28 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCC(COC6CCCCO6)O5)OC4CC3C2C1 |
| Inchi Key | NMIRRCSMDCNCKV-ZRCSLNBESA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | avenacoside b |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@](C)(OC)OC |
| Compound Name | Avenacoside B |
| Exact Mass | 1224.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1225.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| 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 Avena Fatua (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172360481