Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45780
- Core Entity Id
- 88791
- Source Entity Count
- 1
- Preferred Name
- 28-deglucosylchikusetsusaponin V
- Name En
- Pubchem Id
- 162836226
- Smiles Canonical
- CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC[C@](C)(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5CC[C@]43C)[C@]2(C)C1
- Molecular Formula
- C42H68O14
- Molecular Weight
- 797.0000
- Inchikey
- UINXADINCBSUJA-UHPPRTLGSA-N
- Inchi
- InChI=1S/C42H68O14/c1-36(2)15-17-42(35(51)52)18-16-39(5)24(40(42,6)20-36)10-9-22-37(3)12-8-13-41(7,23(37)11-14-38(22,39)4)56-34-31(28(47)27(46)30(54-34)32(49)50)55-33-29(48)26(45)25(44)21(19-43)53-33/h21-31,33-34,43-48H,8-20H2,1-7H3,(H,49,50)(H,51,52)/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,33-,34+,37-,38-,39-,40+,41+,42-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 233.0000
- Molecular Volume
- 556.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
28-deglucosylchikusetsusaponin V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28-deglucosylchikusetsusaponin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
人蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Panax ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
人蔘Panax ginseng13.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.
Tcmbank
TCMBANKIN019482
Etcm Ingredient
28-deglucosylchikusetsusaponin V
Itcmdb Generated
ITX-INGREDIENT-40798B47E369ITX-INGREDIENT-F84214B6AF5B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)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@](O[C@@]([H])([C@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O
[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])C(O[H])=O)O7)(C([H])([H])[H])C1([H])[H]
37 Flag
37
C Count
42
N Count
0
O Count
14
P Count
0
S Count
0
Tcm Name
人蔘
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/人蔘/3D/28-deglucosylchikusetsusaponin V.mol2
Tcm Name En
Panax ginseng
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Num H Acceptors
14
Molecular Weight
796.460
Molecular Volume
556
Molecular Weight
797
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Num Rotatable Bonds
7
Molecular Polar Surface Area
233
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.185