IngredientID 22038

Ilekudinoside g

C53H84O22

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22038
Core Entity Id: 27680
Source Entity Count: 1
Preferred Name: Ilekudinoside g
Name En
Pubchem Id: 21635827
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC78C6C(C(CC7)(OC8=O)C)(C)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Formula: C53H84O22
Molecular Weight: 1073.2330
Inchikey: CVDQDOSSUTXMST-VRYXEYJOSA-N
Inchi: InChI=1S/C53H84O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9,22,24-45,54-64,66H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/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](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]78[C@H]6[C@]([C@](CC7)(OC8=O)C)(C)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Cas Id
Ob Score: 1.6090
Mol Logp: -1.2373
Num H Donors: 12
Num H Acceptors: 22
Num Rotatable Bonds: 10
Drug Likeness: 0.0690
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ilekudinoside G

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ilekudinoside G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ilekudinoside G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ilekudinoside g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ilekudinoside g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ilekudinoside G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

苦丁茶冬青

Role

TCM_name

Source

TCMBank

Preferred

Name

KU DING CHA DONG QING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Kudincha Holly

Role

TCM_name_en

Source

TCMBank

Preferred

Name

243635-68-9

Role

alias

Source

itcmdb_public

Preferred

Name

243635-68-9

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL510110

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL510110

Role

alias

Source

HERB_v2

Preferred

Name

ilekudinoside g

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

苦丁茶冬青KU DING CHA DONG QINGKudincha Holly243635-68-9CHEMBL510110

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030009

Npass

NPC170005

Tcmid

10975

Tcmsp

MOL006539

Sym Map

SMIT08143

Pub Chem

21635827

Tcmbank

TCMBANKIN044964

Etcm Ingredient

ilekudinoside G

Itcmdb Generated

ITX-INGREDIENT-5CEACF6D4FD2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C53H84O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9,22,24-45,54-64,66H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1

Mol Wt

1073.233000000001

Mol Log P

-1.23729999999999

Version

v1,v2

In Ch Ikey

CVDQDOSSUTXMST-VRYXEYJOSA-N

Ob Score

1.6091.6090591.609059115

Suppress

Tcm Name

苦丁茶冬青

Tcm Name2

KU DING CHA DONG QING

Mol2 Path

/TCM_database/2007_3d_all/10977.mol2

Reference

5504

Num Hdonors

Tcm Name En

Kudincha Holly

Drug Likeness

0.069

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]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]78[C@H]6[C@]([C@](CC7)(OC8=O)C)(C)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

Molecule Weight

1073.37

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC78C6C(C(CC7)(OC8=O)C)(C)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O

Herb Alias Names

CHEMBL510110243635-68-9

Molecular Weight

1072.550

Molecular Weight

1073.2 g/mol

Molecular Formula

C53H84O22

Molecular Formula

C53H84O22

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.229

Quantitative Estimate Of Drug Likeness（Qed）

0.069