IngredientID 4008

Azukisaponin iv

C48H76O20

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4008
Core Entity Id: 7642
Source Entity Count: 1
Preferred Name: Azukisaponin iv
Name En
Pubchem Id: 102234617
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Molecular Formula: C48H76O20
Molecular Weight: 973.1160
Inchikey: SDSUINASRZZKPO-BPQUTZAJSA-N
Inchi: InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Cas Id: 82793-04-2
Ob Score: 26.7680
Mol Logp: -0.7948
Num H Donors: 12
Num H Acceptors: 19
Num Rotatable Bonds: 10
Drug Likeness: 0.0720
Polar Surface Area: 332.0000
Molecular Volume
Alogp

Names

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

Name

3-o-(beta-d-glucopyranosyl)28-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl] gypsogenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-(beta-d-glucopyranosyl)28-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl] gypsogenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-o-(beta-d-glucopyranosyl)28-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl] gypsogenic acid_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-(beta-d-glucopyranosyl)28-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl] gypsogenic acid_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Azukisaponin IV

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Azukisaponin iv

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Azukisaponin iv

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

azukisaponin iv

Role

preferred

Source

TCMBank

Preferred

Yes

Name

82793-04-2

Role

alias

Source

itcmdb_public

Preferred

Name

82793-04-2

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5277973

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5277973

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001317068

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001317068

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3-o-(beta-d-glucopyranosyl)28-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl] gypsogenic acid3-o-(beta-d-glucopyranosyl)28-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl] gypsogenic acid_qt82793-04-2CHEMBL5277973DTXSID001317068

Cross References

Trusted external identifiers retained for this final record.

Cas

82793-04-2

Herb

HBIN009208HBIN009209HBIN017466

Npass

NPC133041

Tcmid

2068

Tcmsp

MOL007851MOL007852

Sym Map

SMIT09210SMIT09211

Tcm Id

6446

Pub Chem

102234617163194451

Tcmbank

TCMBANKIN041209

Etcm Ingredient

Azukisaponin IV

Itcmdb Generated

ITX-INGREDIENT-6C1E107EA2D7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1

Mol Wt

973.116000000001

Cas Id

82793-04-2

Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

Mol Log P

-0.7947999999999915

In Ch Ikey

SDSUINASRZZKPO-WUIXFERYSA-N

Ob Score

26.7683.024

Mol2 Path

/TCM_database/2007_3d_all/02068.mol2

Reference

660

Num Hdonors

Drug Likeness

0.072

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

Molecular Weight

972.490

Molecular Weight

973.1

Molecular Formula

C48H76O20

Molecular Formula

C48H76O20

Molecular Formula

C48H76O20

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.072