IngredientID 9946

Mukurozisaponin g

C50H78O18

Relationship Network

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Herb: 4Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9946
Core Entity Id: 14223
Source Entity Count: 1
Preferred Name: Mukurozisaponin g
Name En
Pubchem Id: 11968780
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)OC(=O)C)O)O
Molecular Formula: C50H78O18
Molecular Weight: 967.1560
Inchikey: YWTUZIXCNQDLDQ-NINHWVAOSA-N
Inchi: InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28?,29-,30+,31?,32?,33?,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,46?,47?,48?,49?,50?/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)OC(=O)C)O)O
Cas Id: 87733-79-7
Ob Score: 16.4407
Mol Logp: 3.1260
Num H Donors: 7
Num H Acceptors: 17
Num Rotatable Bonds: 10
Drug Likeness: 0.0940
Polar Surface Area: 267.0000
Molecular Volume
Alogp

Names

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

Name

Akebiasaponin D_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Akebiasaponin D_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Akebiasaponin D_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Akebiasaponin d_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Akebiasaponin d_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mukurozisaponin G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mukurozisaponin G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Mukurozisaponin g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mukurozisaponin g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

mukurozisaponin G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Akebia saponin D_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Akebia saponin D_qt

Role

alias

Source

HERB_v2

Preferred

Name

Akebia saponin D_qt

Role

alias

Source

TCMBank

Preferred

Name

Mukurozi-saponin G_qt

Role

alias

Source

HERB_v2

Preferred

Name

Mukurozi-saponin G_qt

Role

alias

Source

TCMBank

Preferred

Name

Mukurozisaponin E_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Mukurozisaponin E_qt

Role

alias

Source

HERB_v2

Preferred

Name

Mukurozisaponin E_qt

Role

alias

Source

TCMBank

Preferred

Name

Mukurozisaponin Y_qt

Role

alias

Source

TCMBank

Preferred

Name

Mukurozisaponin Y_qt

Role

alias

Source

HERB_v2

Preferred

Name

Mukurozisaponin Y_qt

Role

alias

Source

itcmdb_public

Preferred

Name

mukurozisaponin G_qt

Role

alias

Source

itcmdb_public

Preferred

Name

mukurozisaponin g

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Akebiasaponin D_QtAkebia saponin D_qtMukurozi-saponin G_qtMukurozisaponin E_qtMukurozisaponin Y_qtmukurozisaponin G_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

87733-79-7

Herb

HBIN015001HBIN035885

Npass

NPC28613

Tcmid

15026

Tcmsp

MOL003107MOL010353

Sym Map

SMIT05241SMIT11409SMIT16775

Pub Chem

11968780

Tcmbank

TCMBANKIN018819TCMBANKIN021529

Etcm Ingredient

Mukurozisaponin G

Itcmdb Generated

ITX-INGREDIENT-553771CF1402

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28?,29-,30+,31?,32?,33?,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,46?,47?,48?,49?,50?/m0/s1

Mol Wt

967.1560000000005

Cas Id

87733-79-7

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)OC(=O)C)O)O

Mol Log P

3.126000000000007

Version

v1,v2

In Ch Ikey

YWTUZIXCNQDLDQ-NINHWVAOSA-N

Ob Score

16.44068816.4406884716.4416.6097647096.6097656.61

Suppress

Num Hdonors

Drug Likeness

0.094

Num Hacceptors

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)OC(=O)C)O)O

Molecule Weight

472.78967.28

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)OC(=O)C)O)O

Herb Alias Names

Mukurozisaponin E_qtAkebia saponin D_qtMukurozi-saponin G_qtMukurozisaponin Y_qtmukurozisaponin G_qt

Molecular Weight

966.520

Molecular Weight

967.14

Molecular Formula

C50H78O18

Molecular Formula

C50H78O18

Molecular Formula

C50H78O18

Num Rotatable Bonds

Link Ingredient Id

11409.0

Fda Maximum Daily Dose (Fdamdd)

0.093

Quantitative Estimate Of Drug Likeness（Qed）

0.094