IngredientID 17973

Eleutheroside i

C41H66O11

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: 17973
Core Entity Id: 23154
Source Entity Count: 1
Preferred Name: Eleutheroside i
Name En
Pubchem Id: 73981674
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@]([H]) (O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O6)C7([H])[H])O7
Molecular Formula: C41H66O11
Molecular Weight: 734.9680
Inchikey: AHIONNAGCSGVAB-UHFFFAOYSA-N
Inchi: InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)
Isomeric Smiles: CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O
Cas Id
Ob Score
Mol Logp: 4.5487
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Eleutheroside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Eleutheroside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eleutheroside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Eleutheroside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

多被银莲花(两头尖); 拿疼过; 刺五加叶

Role

TCM_name

Source

TCMBank

Preferred

Name

DUO BEI YIN LIAN HUA; NA TENG GUO; CI WU JIA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radde Windflower; Japanese Stauntonvine Fruit; Manyprickle Acanthopanax Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3I(2))-3-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]olean-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3I(2))-3-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]olean-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

35790-94-4

Role

alias

Source

itcmdb_public

Preferred

Name

35790-94-4

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101122426

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101122426

Role

alias

Source

HERB_v2

Preferred

Name

Mubenin B

Role

alias

Source

itcmdb_public

Preferred

Name

Mubenin B

Role

alias

Source

HERB_v2

Preferred

Name

Raddeanin B

Role

alias

Source

HERB_v2

Preferred

Name

Raddeanin B

Role

alias

Source

itcmdb_public

Preferred

Name

Oleanolic acid 3-glycosides; !diglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→4)-alpha-l-arabinopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

oleanolic acid 3-glycosides; !diglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→4)-alpha-l-arabinopyranoside]

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

多被银莲花(两头尖); 拿疼过; 刺五加叶DUO BEI YIN LIAN HUA; NA TENG GUO; CI WU JIA YERadde Windflower; Japanese Stauntonvine Fruit; Manyprickle Acanthopanax Leaf(3I(2))-3-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]olean-12-en-28-oic acid35790-94-4DTXSID101122426Mubenin BRaddeanin BOleanolic acid 3-glycosides; !diglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→4)-alpha-l-arabinopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

35790-94-4

Herb

HBIN024989HBIN037956HBIN035821

Npass

NPC162542

Tcmid

317106754

Tcm Id

2126

Pub Chem

73981674

Tcmbank

TCMBANKIN051796TCMBANKIN002579TCMBANKIN060259

Etcm Ingredient

Eleutheroside I

Itcmdb Generated

ITX-INGREDIENT-A3DBBB9ACA82ITX-INGREDIENT-EFB67DDE832F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)

Mol Wt

734.9680000000004

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@]([H]) (O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O6)C7([H])[H])O7

Mol Log P

4.548700000000006

In Ch Ikey

AHIONNAGCSGVAB-UHFFFAOYSA-N

Tcm Name

多被银莲花(两头尖); 拿疼过; 刺五加叶

Tcm Name2

DUO BEI YIN LIAN HUA; NA TENG GUO; CI WU JIA YE

Mol2 Path

/TCM_database/2003_3d_all/2698.mol2

Reference

6, 660, 900, 1312

Num Hdonors

Tcm Name En

Radde Windflower; Japanese Stauntonvine Fruit; Manyprickle Acanthopanax Leaf

Drug Likeness

0.173

Num Hacceptors

Isomeric Smiles

CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O

Herb Alias Names

Raddeanin BMubenin BDTXSID101122426(3I(2))-3-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]olean-12-en-28-oic acid35790-94-4

Molecular Weight

734.460

Molecular Weight

734.96

Molecular Formula

C41H66O11

Molecular Formula

C41H66O11

Molecular Formula

C41H66O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.275

Quantitative Estimate Of Drug Likeness（Qed）

0.173