Asparagoside H
PubChem CID: 3042723
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| Compound Synonyms | Asparagoside H, 60267-28-9, DTXSID201099228, beta-D-Glucopyranoside, (3-beta,5-beta,22-alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-4))-, (3I(2),5I(2),22I+/-,25S)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-I(2)-D-glucopyranosyl-(1a4)]-I(2)-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 445.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCC(CC9CCCCC9)CC8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCCC6O))O))O))))))))))))OCOCCO))CCC6O))O))O)))))))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H94O28 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Inchi Key | SXCDJKBVZMMBQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 18.0 |
| State | Solid |
| Synonyms | asparagoside h |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Asparagoside H |
| Kingdom | Organic compounds |
| Exact Mass | 1214.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1214.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1215.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)79-52)81-50-41(68)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084