ITCMDBv1
IngredientID 26764

Mukurozisaponin y

C58H94O26

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26764
Core Entity Id
32940
Source Entity Count
1
Preferred Name
Mukurozisaponin y
Name En
Pubchem Id
15631752
Smiles Canonical
C1([H])([H])O[C@@]([H])(O[C@]2([H])[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[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([ H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@@]%10([ H])[C@@]4(C([H])([H])O[H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Molecular Formula
C58H94O26
Molecular Weight
1207.3640
Inchikey
ZEMPQRCIDIKAOC-VMSAFFHLSA-N
Inchi
InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)83-48-42(72)39(69)37(67)29(19-59)78-48/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58-/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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Cas Id
Ob Score
3.0800
Mol Logp
-2.9329
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
13
Drug Likeness
0.0500
Polar Surface Area
Molecular Volume
Alogp

Names

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

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

Aliases

Additional names normalized into the restored final schema.

无患子;无患子皮WU HUAN ZI;WU HUAN ZI PIChinese Soapberry Seed;Chinese Soapberry PeeI

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035888
Npass
NPC201059
Tcmid
25465
Tcmsp
MOL013175
Sym Map
SMIT13865SMIT18868
Pub Chem
15631752
Tcmbank
TCMBANKIN056692
Etcm Ingredient
Mukurozisaponin Y
Itcmdb Generated
ITX-INGREDIENT-BE10660EE750ITX-INGREDIENT-BF8054DAA689

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)83-48-42(72)39(69)37(67)29(19-59)78-48/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1
Mol Wt
1207.364000000001
Smiles
C1([H])([H])O[C@@]([H])(O[C@]2([H])[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[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([ H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@@]%10([ H])[C@@]4(C([H])([H])O[H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Mol Log P
-2.932899999999989
Version
v1,v2
In Ch Ikey
ZEMPQRCIDIKAOC-VMSAFFHLSA-N
Ob Score
3.083.080072931
Suppress
1
Tcm Name
无患子;无患子皮
Tcm Name2
WU HUAN ZI;WU HUAN ZI PI
Mol2 Path
/TCM_database/2003_3d_all/6028.mol2
Reference
1, 449
Num Hdonors
15
Tcm Name En
Chinese Soapberry Seed;Chinese Soapberry PeeI
Drug Likeness
0.05
Num Hacceptors
26
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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Molecule Weight
1207.52
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
Molecular Weight
1206.600
Molecular Formula
C58H94O26
Molecular Formula
C58H94O26
Molecular Formula
C58H94O26
Num Rotatable Bonds
13
Link Ingredient Id
13865.0
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.050