IngredientID 11922

Azukisaponin vi

C54H86O25

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11922
Core Entity Id: 16418
Source Entity Count: 1
Preferred Name: Azukisaponin vi
Name En
Pubchem Id: 101942167
Smiles Canonical: CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
Molecular Formula: C54H86O25
Molecular Weight: 1135.2570
Inchikey: YRJVEPWBEBAMTP-UHFFFAOYSA-N
Inchi: InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)
Isomeric Smiles: CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.9706
Num H Donors: 15
Num H Acceptors: 24
Num Rotatable Bonds: 13
Drug Likeness: 0.0500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Azukisaponin VI

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Azukisaponin VI

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Azukisaponin vi

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Azukisaponin vi

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

赤豆

Role

TCM_name

Source

TCMBank

Preferred

Name

CHI DOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Assuki Bean

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3,4-Dihydroxy-6-((4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-(((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

3,4-Dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

82801-39-6

Role

alias

Source

itcmdb_public

Preferred

Name

82801-39-6

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301316895

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301316895

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranosiduronic acid, (3beta,4beta,20alpha)-29-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-29-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranosiduronic acid, (3beta,4beta,20alpha)-29-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-29-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

赤豆CHI DOUAssuki Bean3,4-Dihydroxy-6-((4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-(((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate3,4-Dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate82801-39-6DTXSID301316895beta-D-Glucopyranosiduronic acid, (3beta,4beta,20alpha)-29-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-29-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017469

Npass

NPC44802

Tcmid

2070

Pub Chem

10194216713035678

Tcmbank

TCMBANKIN048966

Etcm Ingredient

Azukisaponin VI

Itcmdb Generated

ITX-INGREDIENT-C11F6438A3AD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)

Mol Wt

1135.257000000001

Mol Log P

-2.970599999999987

In Ch Ikey

YRJVEPWBEBAMTP-UHFFFAOYSA-N

Tcm Name

赤豆

Tcm Name2

CHI DOU

Mol2 Path

/TCM_database/2007_3d_all/02070.mol2

Reference

1521

Num Hdonors

Tcm Name En

Assuki Bean

Drug Likeness

0.05

Num Hacceptors

Isomeric Smiles

CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O

Canonical Smiles

CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O

Herb Alias Names

82801-39-63,4-Dihydroxy-6-((4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-(((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate3,4-Dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateDTXSID301316895beta-D-Glucopyranosiduronic acid, (3beta,4beta,20alpha)-29-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-29-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-

Molecular Weight

1134.550

Molecular Weight

1135.2 g/mol

Molecular Formula

C54H86O25

Molecular Formula

C54H86O25

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.050