ITCMDBv1
IngredientID 26759

Mukurozisaponin e

C48H76O17

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

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26759
Core Entity Id
32934
Source Entity Count
1
Preferred Name
Mukurozisaponin e
Name En
Pubchem Id
102316696
Smiles Canonical
[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])O2)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H] )([H])O[C@@]3([H])O[C@]4([H])C([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])C5([H])[H])[C@@]5(C(=O)O[H])C( [H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@@]4(C([H])([H])O[H])C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C48H76O17
Molecular Weight
925.1190
Inchikey
ZIRMNOUZKRFCMK-BQPDHJKLSA-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]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(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
Ob Score
4.4640
Mol Logp
2.5552
Num H Donors
8
Num H Acceptors
16
Num Rotatable Bonds
9
Drug Likeness
0.0940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mukurozisaponin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mukurozisaponin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mukurozisaponin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mukurozisaponin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mukurozisaponin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无患子皮;无患子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU HUAN ZI PI;WU HUAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Soapberry PeeI;Chinese Soapberry Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

无患子皮;无患子WU HUAN ZI PI;WU HUAN ZIChinese Soapberry PeeI;Chinese Soapberry Seed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035882
Npass
NPC309192
Tcmid
25466
Tcmsp
MOL013174
Sym Map
SMIT13864SMIT18869
Pub Chem
102316696
Tcmbank
TCMBANKIN056690
Etcm Ingredient
Mukurozisaponin E
Itcmdb Generated
ITX-INGREDIENT-B577F8B5160CITX-INGREDIENT-DCC7FE31D2AE

Attributes

Merged source attributes and domain-specific metadata.

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
[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])O2)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H] )([H])O[C@@]3([H])O[C@]4([H])C([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])C5([H])[H])[C@@]5(C(=O)O[H])C( [H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@@]4(C([H])([H])O[H])C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
2.555200000000006
Version
v1,v2
In Ch Ikey
ZIRMNOUZKRFCMK-BQPDHJKLSA-N
Ob Score
4.4644.464275623
Suppress
1
Tcm Name
无患子皮;无患子
Tcm Name2
WU HUAN ZI PI;WU HUAN ZI
Mol2 Path
/TCM_database/2003_3d_all/6025.mol2
Reference
1, 449
Num Hdonors
8
Tcm Name En
Chinese Soapberry PeeI;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]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(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 Formula
C48H76O17
Molecular Formula
C48H76O17
Molecular Formula
C48H76O17
Num Rotatable Bonds
9
Link Ingredient Id
13864.0
Fda Maximum Daily Dose (Fdamdd)
0.240
Quantitative Estimate Of Drug Likeness（Qed）
0.094