IngredientID 11865

Avenacin a1

C55H83NO21

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11865
Core Entity Id: 16355
Source Entity Count: 1
Preferred Name: Avenacin a1
Name En
Pubchem Id: 131751579
Smiles Canonical: [C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C([ H])([H])O[C@@]2([H])O[C@@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O5)[C@]5([C@]([H])(C([H])([H])[C@@](C([H])([H])[H])(C(=O)[H])[C@@]([H])(OC(c6c([H])c([H])c([ H])c([H])c6N([H])C([H])([H])[H])=O)C7([H])[H])[C@@]7(C([H])([H])[H])[C@@]([H])(O[H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@]%10([H])[C@@]4(C([H])([H])[H])C([ H])([H])O[H])[C@]1([H])O[H]
Molecular Formula: C55H83NO21
Molecular Weight: 1094.2550
Inchikey: CEZSTVGNCDXFGA-UHFFFAOYSA-N
Inchi: InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3
Isomeric Smiles: CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp: -0.3647
Num H Donors: 12
Num H Acceptors: 22
Num Rotatable Bonds: 13
Drug Likeness: 0.0520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Avenacin A-1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Avenacin A1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Avenacin a1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Avenacin a1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

燕麦

Role

TCM_name

Source

TCMBank

Preferred

Name

YAN MAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oat

Role

TCM_name_en

Source

TCMBank

Preferred

Name

12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al

Role

alias

Source

HERB_v2

Preferred

Name

12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al

Role

alias

Source

itcmdb_public

Preferred

Name

21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside]

Role

alias

Source

itcmdb_public

Preferred

Name

21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside]

Role

alias

Source

HERB_v2

Preferred

Name

avenacin a-1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Avenacin A-1燕麦YAN MAIOat12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017395

Tcmid

202930639

Pub Chem

131751579

Tcmbank

TCMBANKIN002915TCMBANKIN046300

Etcm Ingredient

Avenacin A1

Itcmdb Generated

ITX-INGREDIENT-E9D1A5C5335EITX-INGREDIENT-EBAA0E0FA19F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3

Mol Wt

1094.255

Smiles

[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C([ H])([H])O[C@@]2([H])O[C@@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O5)[C@]5([C@]([H])(C([H])([H])[C@@](C([H])([H])[H])(C(=O)[H])[C@@]([H])(OC(c6c([H])c([H])c([ H])c([H])c6N([H])C([H])([H])[H])=O)C7([H])[H])[C@@]7(C([H])([H])[H])[C@@]([H])(O[H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@]%10([H])[C@@]4(C([H])([H])[H])C([ H])([H])O[H])[C@]1([H])O[H]

Mol Log P

-0.3646999999999918

In Ch Ikey

CEZSTVGNCDXFGA-UHFFFAOYSA-N

Tcm Name

燕麦

Tcm Name2

YAN MAI

Mol2 Path

/TCM_database/2003_3d_all/748.mol2

Reference

658

Num Hdonors

Tcm Name En

Oat

Drug Likeness

0.052

Num Hacceptors

Isomeric Smiles

CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C

Canonical Smiles

CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C

Herb Alias Names

12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside]

Molecular Weight

1093.550

Molecular Weight

1094.2 g/mol

Molecular Formula

C55H83NO21

Molecular Formula

C55H83NO21

Molecular Formula

C55H83NO21

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.490

Quantitative Estimate Of Drug Likeness（Qed）

0.051