IngredientID 20189

Ginsenoside-re

C48H82O18

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 3Target: 12Links: 28

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20189
Core Entity Id: 25619
Source Entity Count: 1
Preferred Name: Ginsenoside-re
Name En
Pubchem Id: 441921
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]2([H])C([H]) ([H])O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@@]([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)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])C([H])([H])O[H])O7)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C48H82O18
Molecular Weight: 947.1660
Inchikey: PWAOOJDMFUQOKB-WCZZMFLVSA-N
Inchi: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O
Cas Id: 52286-59-6
Ob Score: 20.1270
Mol Logp: -0.0284
Num H Donors: 12
Num H Acceptors: 18
Num Rotatable Bonds: 12
Drug Likeness: 0.0900
Polar Surface Area: 298.0000
Molecular Volume: 654.0000
Alogp: 0.0000

Names

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

Name

Ginsenoside- Re_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ginsenoside Re

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ginsenoside re

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ginsenoside- Re_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ginsenoside-Re

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ginsenoside-Re

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ginsenoside-re

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ginsenoside-re_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ginsenoside-re_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ginsenoside- Re_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

珠子蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

珠子蔘 Panax japonicus

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Panax bipinnatifidum Seem.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

52286-59-6

Role

alias

Source

itcmdb_public

Preferred

Name

52286-59-6

Role

alias

Source

HERB_v2

Preferred

Name

Chikusetsusaponin IVc

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsusaponin IVc

Role

alias

Source

HERB_v2

Preferred

Name

Ginsenoside B2

Role

alias

Source

itcmdb_public

Preferred

Name

Ginsenoside B2

Role

alias

Source

HERB_v2

Preferred

Name

Ginsenoside Re

Role

alias

Source

HERB_v2

Preferred

Name

Ginsenoside Re

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 308877

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 308877

Role

alias

Source

HERB_v2

Preferred

Name

Panaxoside RE

Role

alias

Source

itcmdb_public

Preferred

Name

Panaxoside RE

Role

alias

Source

HERB_v2

Preferred

Name

Sanchinoside Re

Role

alias

Source

HERB_v2

Preferred

Name

Sanchinoside Re

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-46F3R0BL3I

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-46F3R0BL3I

Role

alias

Source

HERB_v2

Preferred

Name

gensenoside- Rd_qt

Role

alias

Source

itcmdb_public

Preferred

Name

gensenoside- Rd_qt

Role

alias

Source

HERB_v2

Preferred

Name

gensenoside- Rd_qt

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ginsenoside- Re_QtGinsenoside ReGinsenoside-re_qt人参珠子蔘REN SHEN珠子蔘 Panax japonicusGinsengPanax bipinnatifidum Seem.52286-59-6Chikusetsusaponin IVcGinsenoside B2NSC 308877Panaxoside RESanchinoside ReUNII-46F3R0BL3Igensenoside- Rd_qt13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

51542-56-452286-59-6

Hit

C1126

Herb

HBIN027742HBIN027743HBIN027744

Npass

NPC185663

Tcmid

23129257128427

Tcmsp

MOL005338MOL006742MOL006745MOL011398MOL011399

Sym Map

SMIT01673SMIT02573SMIT07114SMIT08310SMIT08313SMIT18946

Tcm Id

1140311404147401474115441159651616319113191141911519116191171911819119191201912121171211722117324720247212472224723247242472540254035

Pub Chem

44192173149

Tcmbank

TCMBANKIN033135TCMBANKIN043700TCMBANKIN051618TCMBANKIN055965TCMBANKIN060183

Etcm Ingredient

Ginsenoside ReGinsenoside-Re

Itcmdb Generated

ITX-INGREDIENT-079CD41E03BAITX-INGREDIENT-22EFE93EB11BITX-INGREDIENT-5B2577594430ITX-INGREDIENT-5F5DC8BDCB76ITX-INGREDIENT-D14A0C8D311FITX-INGREDIENT-D1FB07AAF5D3ITX-INGREDIENT-EA8E216529D7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1

Mol Wt

947.1660000000007

Cas Id

52286-59-6

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]2([H])C([H]) ([H])O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@@]([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)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])C([H])([H])O[H])O7)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])(C([H])( [H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@ @]([H])(O[H])[C@]6([H])O[H])[C@]6([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]7([H])O[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O

37 Flag

C Count

Mol Log P

-0.02839999999999454

N Count

O Count

P Count

S Count

Version

v1v1,v2

In Ch Ikey

PWAOOJDMFUQOKB-WCZZMFLVSA-N

Ob Score

20.12720.12704420.127044184.2727255734.3524.3520514.35205124

Suppress

Tcm Name

人参人参珠子蔘

Tcm Name2

REN SHEN珠子蔘 Panax japonicus

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/珠子蔘/珠子蔘 Panax japonicus/structure/3D/Ginsenoside Re.mol2/TCM_database/2003_3d_all/3369.mol2/TCM_database/2007_3d_all/08428.mol2

Reference

4, 87, 451, 613, 6584, 87, 451, 613, 658, 1521, 4610, 4702, 5501, 5508

Num Hdonors

Tcm Name En

GinsengGinseng Panax bipinnatifidum Seem.

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.09

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O

Molecule Weight

476.82947.158|947.3947.3

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O

Herb Alias Names

52286-59-6Ginsenoside B2Panaxoside REginsenoside-ReSanchinoside ReChikusetsusaponin IVcUNII-46F3R0BL3INSC 308877NSC-308877

Molecular Weight

946.550

Molecular Volume

654659

Molecular Weight

947947.15

Molecule Formula

C48H82O18|c48h82o18

Molecular Formula

C48H82O18

Molecular Formula

C48H82O18

Molecular Formula

C48H82O18

Num Rotatable Bonds

Link Ingredient Id

1673.0

Num Rotatable Bonds

Molecular Polar Surface Area

298

Fda Maximum Daily Dose (Fdamdd)

0.0090.038

Quantitative Estimate Of Drug Likeness（Qed）

0.090