IngredientID 37197

Ilexsideii_qt

C30H48O4

Relationship Network

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Herb: 5Ingredient: 1Target: 3Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37197
Core Entity Id: 44550
Source Entity Count: 1
Preferred Name: Ilexsideii_qt
Name En
Pubchem Id: 71773126
Smiles Canonical: C1([H])([H])[C@](C(O[H])=O)(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])( O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C5([H])[H])C([H])([H])C6([H])[H])[C@@]46C([H])([H])[H])[C@@]3([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]
Molecular Formula: C30H48O4
Molecular Weight: 472.7100
Inchikey: MFIXLWYJTVEVGO-YHGWSDCJSA-N
Inchi: InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20-,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Cas Id: 35286-59-0
Ob Score: 17.7137
Mol Logp: 4.6677
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.2320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ilexsideii_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ziyuglycoside Ii

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ilexsideii_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ilexsideii_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ilexsideii_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zigu-glucoside ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zigu-glucoside ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ziyu glycoside II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ziyu glycoside ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ziyu glycoside ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ziyuglycoside Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

ilexsideii_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ziyu glycoside ii

Role

preferred

Source

TCMBank

Preferred

Yes

Name

地榆

Role

TCM_name

Source

TCMBank

Preferred

Name

DI YU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Garden Burnet

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

35286-59-0

Role

alias

Source

itcmdb_public

Preferred

Name

35286-59-0

Role

alias

Source

HERB_v2

Preferred

Name

8AXK3E8B87

Role

alias

Source

itcmdb_public

Preferred

Name

8AXK3E8B87

Role

alias

Source

HERB_v2

Preferred

Name

AC1O44KH

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL4072747

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4072747

Role

alias

Source

itcmdb_public

Preferred

Name

Gouguside 1

Role

alias

Source

HERB_v2

Preferred

Name

Gouguside 1

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD17214911

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD17214911

Role

alias

Source

HERB_v2

Preferred

Name

ZIGU-GLUCOSIDE II

Role

alias

Source

itcmdb_public

Preferred

Name

ZIGU-GLUCOSIDE II

Role

alias

Source

HERB_v2

Preferred

Name

Ziyuglycoside II?

Role

alias

Source

itcmdb_public

Preferred

Name

zigu一glucoside II_qt

Role

alias

Source

TCMBank

Preferred

Name

ziyu-glycoside ii

Role

alias

Source

TCMBank

Preferred

Name

ziyuglycoside II

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ziyuglycoside IiZigu-glucoside iiZiyu glycoside II地榆DI YUGarden Burnet(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid35286-59-08AXK3E8B87AC1O44KHCHEMBL4072747Gouguside 1MFCD17214911Ziyuglycoside II?zigu一glucoside II_qtziyu-glycoside ii

Cross References

Trusted external identifiers retained for this final record.

Cas

35286-59-0

Herb

HBIN030027HBIN048914HBIN049011

Tcmid

2299325044

Tcmsp

MOL006559MOL006560

Sym Map

SMIT02393SMIT02516SMIT08163SMIT08164SMIT18284SMIT27534

Tcm Id

Pub Chem

7177312693326871

Tcmbank

TCMBANKIN003184TCMBANKIN028082TCMBANKIN054346

Etcm Ingredient

Ziyu glycoside II

Itcmdb Generated

ITX-INGREDIENT-AA5C0643406AITX-INGREDIENT-AD676983F3D0ITX-INGREDIENT-DB7A1A384D55

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsOther ingredients

In Ch I

InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20-,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1

Mol Wt

472.7100000000002604.8250000000003

Cas Id

35286-59-0

Smiles

C1([H])([H])[C@](C(O[H])=O)(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])( O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C5([H])[H])C([H])([H])C6([H])[H])[C@@]46C([H])([H])[H])[C@@]3([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O

Mol Log P

4.6677000000000046.204400000000008

Version

v1v1,v2v2

In Ch Ikey

MFIXLWYJTVEVGO-YHGWSDCJSA-NZZTYPLSBNNGEIS-SRJBHCHUSA-N

Ob Score

17.71372917.7137291617.7147.42

Suppress

Tcm Name

地榆

Tcm Name2

DI YU

Mol2 Path

/TCM_database/2003_3d_all/9113.mol2

Reference

Num Hdonors

Tcm Name En

Garden Burnet

Drug Likeness

0.2320.397

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

Molecule Weight

472.78

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O

Molecular Weight

602.420

Molecular Weight

604.8 g/mol604.81

Molecule Formula

C35H56O8

Molecular Formula

C36H58O7

Molecular Formula

C35H56O8C36H58O7

Molecular Formula

C30H48O4C35H56O8

Num Rotatable Bonds

Link Ingredient Id

2393.0

Fda Maximum Daily Dose (Fdamdd)

0.941

Quantitative Estimate Of Drug Likeness（Qed）

0.271