Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26761
- Core Entity Id
- 32936
- Source Entity Count
- 1
- Preferred Name
- Mukurozisaponin e1
- Name En
- Pubchem Id
- 6325708
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC(=O)C)O)O)O
- Molecular Formula
- C48H76O17
- Molecular Weight
- 925.1190
- Inchikey
- ZIRMNOUZKRFCMK-FSUXQQLDSA-N
- Inchi
- InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26?,27+,28+,29?,30?,31?,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44?,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](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O
- Cas Id
- 87733-78-6
- Ob Score
- 4.4643
- Mol Logp
- 2.5552
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0940
- Polar Surface Area
- 261.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mukurozi-Saponin E1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mukurozi-saponin E1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mukurozi-saponin e1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mukurozi-saponin e1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mukurozisaponin E1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mukurozisaponin E1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
无患子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU HUAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Soapberry Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mukurozi-Saponin E1无患子WU HUAN ZIChinese Soapberry Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
87733-78-6
Herb
HBIN035883HBIN035884
Npass
NPC115439
Tcmid
15025
Tcmsp
MOL010351
Sym Map
SMIT11407SMIT16774
Pub Chem
6325708
Tcmbank
TCMBANKIN002113TCMBANKIN045098TCMBANKIN060200
Etcm Ingredient
Mukurozi-saponin E1Mukurozisaponin E1
Itcmdb Generated
ITX-INGREDIENT-0601513A19D4ITX-INGREDIENT-0C7DB1062830ITX-INGREDIENT-35730ED46F5DITX-INGREDIENT-A62F0172F148
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26?,27+,28+,29?,30?,31?,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44?,45?,46?,47?,48?/m0/s1
Mol Wt
925.1190000000006
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC(=O)C)O)O)O
Mol Log P
2.555200000000006
Version
v1,v2
In Ch Ikey
ZIRMNOUZKRFCMK-FSUXQQLDSA-N
Ob Score
4.4642765.0607979665.0607985.061
Suppress
0
Tcm Name
无患子
Tcm Name2
WU HUAN ZI
Mol2 Path
/TCM_database/2007_3d_all/15033.mol2
Reference
1449
Num Hdonors
8
Tcm Name En
Chinese Soapberry Seed
Drug Likeness
0.094
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O
Molecule Weight
925.24
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC(=O)C)O)O)O
Molecular Weight
924.510
Molecular Weight
925.11925.24
Molecular Formula
C48H76O17
Molecular Formula
C48H76O17
Molecular Formula
C48H76O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.3000.752
Quantitative Estimate Of Drug Likeness（Qed）
0.094