IngredientID 11870

Avenacoside b

C57H92O28

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11870
Core Entity Id: 16360
Source Entity Count: 1
Preferred Name: Avenacoside b
Name En
Pubchem Id: 71581002
Smiles Canonical: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC11CCC(O1)(C)COC1C(C(C(C(O1)CO)O)O)O
Molecular Formula: C57H92O28
Molecular Weight: 1225.3350
Inchikey: NMIRRCSMDCNCKV-ZRCSLNBESA-N
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
Isomeric 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
Cas Id
Ob Score
Mol Logp: -5.0226
Num H Donors: 16
Num H Acceptors: 28
Num Rotatable Bonds: 15
Drug Likeness: 0.0680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Avenacoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Avenacoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Avenacoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

avenacoside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(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

Role

alias

Source

itcmdb_public

Preferred

Name

(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

Role

alias

Source

HERB_v2

Preferred

Name

C08888

Role

alias

Source

itcmdb_public

Preferred

Name

C08888

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:2938

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2938

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4635475

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4635475

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(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(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-glucopyranosideC08888CHEBI:2938CHEMBL4635475Nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranosidenuatigenin 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

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017400

Tcmid

2032

Pub Chem

71581002

Tcmbank

TCMBANKIN030247

Etcm Ingredient

Avenacoside B

Itcmdb Generated

ITX-INGREDIENT-CCF31579BA1D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

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

Mol Wt

1225.335000000001

Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC11CCC(O1)(C)COC1C(C(C(C(O1)CO)O)O)O

Mol Log P

-5.02259999999999

In Ch Ikey

NMIRRCSMDCNCKV-ZRCSLNBESA-N

Num Hdonors

Drug Likeness

0.068

Num Hacceptors

Isomeric 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

Canonical Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC11CCC(O1)(C)COC1C(C(C(C(O1)CO)O)O)O

Herb Alias Names

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-glucopyranosidenuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside} 26-O-beta-D-glucopyranosideNuatigenin 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-glucopyranosidenuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside) 26-O-beta-D-glucopyranosideNuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranosideCHEMBL4635475C08888

Molecular Weight

1224.580

Molecular Weight

1225.3 g/mol

Molecular Formula

C57H92O28

Molecular Formula

C57H92O28

Molecular Formula

C57H92O28

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.068