IngredientID 1106

(25r)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-d-glucopyranosyl-(1→3)-beta-d-galactopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside

C56H92O29

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1106
Core Entity Id: 4423
Source Entity Count: 1
Preferred Name: (25r)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-d-glucopyranosyl-(1→3)-beta-d-galactopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside
Name En
Pubchem Id: 6537502
Smiles Canonical: CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
Molecular Formula: C56H92O29
Molecular Weight: 1229.3230
Inchikey: UVYVLBIGDKGWPX-XJVHMSFUSA-N
Inchi: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,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-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
Cas Id: 11024-24-1?
Ob Score: 7.6440
Mol Logp: -6.5045
Num H Donors: 17
Num H Acceptors: 29
Num Rotatable Bonds: 14
Drug Likeness: 0.0720
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(25R)-2Alpha,15Beta-Dihydroxy-5Alpha-Spirostan-3Beta-Yl Beta-D-Glucopyranosyl-(1->3)-Beta-D-Galactopyranosyl-(1->2)-[Beta-D-Xylopyranosyl-(1->3)]-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Galactopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(25R)-2Alpha,15Beta-Dihydroxy-5Alpha-Spirostan-3Beta-Yl Beta-D-Glucopyranosyl-(1->3)-Beta-D-Galactopyranosyl-(1->2)-[Beta-D-Xylopyranosyl-(1->3)]-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Galactopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(25r)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-d-glucopyranosyl-(1→3)-beta-d-galactopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

11024-24-1

Role

alias

Source

itcmdb_public

Preferred

Name

11024-24-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27729

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27729

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27729

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL509531

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL509531

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID305065

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID305065

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID1025065

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID1025065

Role

alias

Source

itcmdb_public

Preferred

Name

Digitin

Role

alias

Source

HERB_v2

Preferred

Name

Digitin

Role

alias

Source

itcmdb_public

Preferred

Name

Digitonin

Role

alias

Source

HERB_v2

Preferred

Name

Digitonin

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00091824-01

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL6069

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL6069

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

TCMBank

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(25R)-2Alpha,15Beta-Dihydroxy-5Alpha-Spirostan-3Beta-Yl Beta-D-Glucopyranosyl-(1->3)-Beta-D-Galactopyranosyl-(1->2)-[Beta-D-Xylopyranosyl-(1->3)]-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Galactopyranoside11024-24-1CHEBI:27729CHEMBL509531DTXCID305065DTXSID1025065DigitinDigitoninNCGC00091824-01SCHEMBL6069beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004724

Tcmsp

MOL010235

Sym Map

SMIT11297

Pub Chem

6537502

Tcmbank

TCMBANKIN001998

Etcm Ingredient

(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

Itcmdb Generated

ITX-INGREDIENT-832C60553141

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,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-/m1/s1

Mol Wt

1229.323000000001

Cas Id

11024-24-1?

Smiles

CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1

Mol Log P

-6.504500000000004

Version

v1,v2

In Ch Ikey

UVYVLBIGDKGWPX-XJVHMSFUSA-N

Ob Score

7.6447.6441117.644111267

Suppress

Num Hdonors

Drug Likeness

0.072

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1

Molecule Weight

1229.48

Canonical Smiles

CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1

Herb Alias Names

DigitoninDigitinDTXSID1025065CHEBI:2772911024-24-1(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosideSCHEMBL6069CHEMBL509531DTXCID305065beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Molecular Weight

1228.570

Molecular Weight

1229.3 g/mol

Molecular Formula

C56H92O29

Molecular Formula

C56H92O29

Molecular Formula

C56H92O29

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.072