ITCMDBv1
IngredientID 11869

Avenacoside a

C51H82O23

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11869
Core Entity Id
16359
Source Entity Count
1
Preferred Name
Avenacoside a
Name En
Pubchem Id
71581001
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
Molecular Formula
C51H82O23
Molecular Weight
1063.1940
Inchikey
XNKSKPFVXMYCKU-QTPGKRPGSA-N
Inchi
InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,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-/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)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-2.8468
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
12
Drug Likeness
0.0880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Avenacoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Avenacoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Avenacoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
avenacoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,22S,25S)-3-((6-deoxy-alpha-L-mannopyranosyl-(1->2)-(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
No
Name
(3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[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
No
Name
3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08887
Role
alias
Source
HERB_v2
Preferred
No
Name
C08887
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2937
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2937
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthyl isovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthyl isovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3beta,22S,25S)-3-((6-deoxy-alpha-L-mannopyranosyl-(1->2)-(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->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranosideC08887CHEBI:2937Menthyl isovaleric acidnuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017399
Tcmid
2031
Pub Chem
71581001
Tcmbank
TCMBANKIN011462
Etcm Ingredient
Avenacoside A
Itcmdb Generated
ITX-INGREDIENT-A53927B05918

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,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-/m0/s1
Mol Wt
1063.194
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
Mol Log P
-2.84679999999998
In Ch Ikey
XNKSKPFVXMYCKU-QTPGKRPGSA-N
Num Hdonors
13
Drug Likeness
0.088
Num Hacceptors
23
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)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(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)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
CHEBI:2937nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[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->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside3-O-{alpha-L-rhamnopyranosyl-(1->2)-[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->4))-beta-D-glucopyranosyl)oxy)-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranosideNuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranosideMenthyl isovaleric acidC08887
Molecular Weight
1062.520
Molecular Weight
1063.2 g/mol
Molecular Formula
C51H82O23
Molecular Formula
C51H82O23
Molecular Formula
C51H82O23
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.088