IngredientID 1173

Asparagoside a

C33H54O8

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1173
Core Entity Id: 4498
Source Entity Count: 1
Preferred Name: Asparagoside a
Name En
Pubchem Id: 134715248
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
Molecular Formula: C33H54O8
Molecular Weight: 578.7870
Inchikey: ZNEIIZNXGCIAAL-GEUMLUQESA-N
Inchi: InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
Cas Id
Ob Score: 7.9138
Mol Logp: 3.6180
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.3750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(25s)-5beta-sprostane-3beta-ol-3-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(25s)-5beta-sprostane-3beta-ol-3-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asparagoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Asparagoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Asparagoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Asparagoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Timosaponin A I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Timosaponin a i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Timosaponin a i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

timosaponin A I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(25S)-5beta-spirostan-3beta-yl beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

(25S)-5beta-spirostan-3beta-yl beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-((1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-((1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

14835-43-9

Role

alias

Source

itcmdb_public

Preferred

Name

14835-43-9

Role

alias

Source

HERB_v2

Preferred

Name

Asparagoside A

Role

alias

Source

itcmdb_public

Preferred

Name

Asparagoside A

Role

alias

Source

HERB_v2

Preferred

Name

C17074

Role

alias

Source

itcmdb_public

Preferred

Name

C17074

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15579

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:15579

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80909

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80909

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70331494

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70331494

Role

alias

Source

HERB_v2

Preferred

Name

Q27151408

Role

alias

Source

itcmdb_public

Preferred

Name

Q27151408

Role

alias

Source

HERB_v2

Preferred

Name

Timosaponin A-I

Role

alias

Source

itcmdb_public

Preferred

Name

Timosaponin A-I

Role

alias

Source

HERB_v2

Preferred

Name

ZNEIIZNXGCIAAL-GEUMLUQESA-N

Role

alias

Source

HERB_v2

Preferred

Name

ZNEIIZNXGCIAAL-GEUMLUQESA-N

Role

alias

Source

itcmdb_public

Preferred

Name

ZNEIIZNXGCIAAL-TXUJEBAWSA-N

Role

alias

Source

HERB_v2

Preferred

Name

ZNEIIZNXGCIAAL-TXUJEBAWSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

Timosaponin A1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Timosaponin a-1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

知母

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Anemarrhena

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

68422-00-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040750457

Role

alias

Source

HERB_v2

Preferred

Name

CS-0032507

Role

alias

Source

HERB_v2

Preferred

Name

D85010

Role

alias

Source

HERB_v2

Preferred

Name

DA-68198

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N6079

Role

alias

Source

itcmdb_public

Preferred

Name

MS-30403

Role

alias

Source

itcmdb_public

Preferred

Name

Sarsasapogenin 3-O-beta-D-galactopyranosid

Role

alias

Source

HERB_v2

Preferred

Name

TIMOSAPONIN A1

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(25s)-5beta-sprostane-3beta-ol-3-o-beta-d-glucopyranosideTimosaponin A I(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside(25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside(25S)-5beta-spirostan-3beta-yl beta-D-glucoside(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-((1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol14835-43-9C17074CHEBI:15579CHEBI:80909DTXSID70331494Q27151408Timosaponin A-IZNEIIZNXGCIAAL-GEUMLUQESA-NZNEIIZNXGCIAAL-TXUJEBAWSA-NTimosaponin A1Timosaponin a-1知母ZHI MUCommon Anemarrhena(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol68422-00-4AKOS040750457CS-0032507D85010DA-68198HY-N6079MS-30403Sarsasapogenin 3-O-beta-D-galactopyranosid

Cross References

Trusted external identifiers retained for this final record.

Cas

11032-26-1

Herb

HBIN004790HBIN017097HBIN046428HBIN046432HBIN046429

Npass

NPC190830NPC80795

Tcmid

186732726389862137832071

Tcmsp

MOL004511

Sym Map

SMIT27164SMIT01647SMIT02565SMIT06425

Tcm Id

477

Pub Chem

13471524844045446173862339025471767755

Tcmbank

TCMBANKIN004214TCMBANKIN055169TCMBANKIN060513TCMBANKIN000722

Etcm Ingredient

Asparagoside Atimosaponin A ITimosaponin A1

Itcmdb Generated

ITX-INGREDIENT-12CF9955A4E6ITX-INGREDIENT-28C2F52B955DITX-INGREDIENT-3D47A5BD85C3ITX-INGREDIENT-49031063EE95ITX-INGREDIENT-4909832A4B5FITX-INGREDIENT-DAC960621FA2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1

Mol Wt

578.7870000000001

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1[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])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H]) (C([H])([H])[H])[C@]3(OC([H])([H])[C@](C([H])([H])[H])([H])C([H])([H])C3([H])[H])O4)[C@]4([H])C5([H])[H])[C@@]56[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C2([H])[H])[C@]1([H])O[H]

Mol Log P

3.6180000000000033.618000000000004

Version

In Ch Ikey

ZNEIIZNXGCIAAL-GEUMLUQESA-NZNEIIZNXGCIAAL-TXUJEBAWSA-N

Ob Score

7.913799

Suppress

Tcm Name

小百部

Tcm Name2

XIAO BAI BU

Mol2 Path

/TCM_database/2003_3d_all/673.mol2

Reference

658

Num Hdonors

Tcm Name En

Officinal Asparagus .

Drug Likeness

0.375

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CCC(CO7)C

Molecule Weight

578.785

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1

Herb Alias Names

Asparagoside A14835-43-9(25S)-5beta-spirostan-3beta-yl beta-D-glucoside(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside(25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucosideCHEBI:15579DTXSID70331494ZNEIIZNXGCIAAL-TXUJEBAWSA-N

Molecular Weight

578.380

Molecular Weight

578.8 g/mol

Molecule Formula

C33H54O8

Molecular Formula

C33H54O8

Molecular Formula

C33H54O8

Molecular Formula

C33H54O8

Num Rotatable Bonds

Link Ingredient Id

1647.0

Fda Maximum Daily Dose (Fdamdd)

0.1440.644

Quantitative Estimate Of Drug Likeness（Qed）

0.375