IngredientID 33656

Soyasaponin a1

C59H96O29

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33656
Core Entity Id: 40603
Source Entity Count: 1
Preferred Name: Soyasaponin a1
Name En
Pubchem Id: 441950
Smiles Canonical: CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Molecular Formula: C59H96O29
Molecular Weight: 1269.3880
Inchikey: XFXHYKZIZSNVSQ-TZRAUYBZSA-N
Inchi: InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/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([C@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)(C)C)C)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id: 78693-94-4
Ob Score: 4.9440
Mol Logp: -5.0647
Num H Donors: 18
Num H Acceptors: 28
Num Rotatable Bonds: 15
Drug Likeness: 0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Soyasaponin A1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Soyasaponin A1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Soyasaponin A1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Soyasaponin a1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Soyasaponin a1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

78693-94-4

Role

alias

Source

HERB_v2

Preferred

Name

78693-94-4

Role

alias

Source

itcmdb_public

Preferred

Name

C08982

Role

alias

Source

HERB_v2

Preferred

Name

C08982

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9210

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9210

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301317162

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301317162

Role

alias

Source

itcmdb_public

Preferred

Name

Q27108313

Role

alias

Source

itcmdb_public

Preferred

Name

Q27108313

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

soyasaponin a1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

78693-94-4C08982CHEBI:9210DTXSID301317162Q27108313beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-

Cross References

Trusted external identifiers retained for this final record.

Cas

78693-94-4

Herb

HBIN044434

Tcmid

20105

Tcmsp

MOL009743

Sym Map

SMIT10829

Tcm Id

872

Pub Chem

441950

Tcmbank

TCMBANKIN000886

Etcm Ingredient

Soyasaponin A1

Itcmdb Generated

ITX-INGREDIENT-9E92A120EB76

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1

Mol Wt

1269.388000000001

Cas Id

78693-94-4

Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C

Mol Log P

-5.064699999999992

Version

v1,v2

In Ch Ikey

XFXHYKZIZSNVSQ-TZRAUYBZSA-N

Ob Score

4.9444.9441199654.94412

Suppress

Num Hdonors

Drug Likeness

0.054

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([C@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)(C)C)C)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Molecule Weight

1269.55

Canonical Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C

Herb Alias Names

78693-94-4beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-CHEBI:9210DTXSID301317162C08982Q27108313

Molecular Weight

1268.600

Molecular Weight

1269.38

Molecular Formula

C59H96O29

Molecular Formula

C59H96O29

Molecular Formula

C59H96O29

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.054