IngredientID 22033

Ilekudinoside a

C53H86O21

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22033
Core Entity Id: 27675
Source Entity Count: 1
Preferred Name: Ilekudinoside a
Name En
Pubchem Id: 21635821
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Molecular Formula: C53H86O21
Molecular Weight: 1059.2500
Inchikey: ULSOTXJNUTYKRK-DFRCHCFDSA-N
Inchi: InChI=1S/C53H86O21/c1-23-32(57)35(60)38(63)43(68-23)73-42-41(72-44-39(64)36(61)33(58)27(20-54)69-44)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-40(65)37(62)34(59)28(21-55)70-45/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,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@@]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)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
Cas Id
Ob Score: 1.7400
Mol Logp: -0.3686
Num H Donors: 12
Num H Acceptors: 21
Num Rotatable Bonds: 10
Drug Likeness: 0.0750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ilekudinoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ilekudinoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ilekudinoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ilekudinoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ilekudinoside A

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

211815-98-4

Role

alias

Source

HERB_v2

Preferred

Name

211815-98-4

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL444740

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL444740

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401101699

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401101699

Role

alias

Source

itcmdb_public

Preferred

Name

Nudicaucin C

Role

alias

Source

itcmdb_public

Preferred

Name

Nudicaucin C

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL15377283

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL15377283

Role

alias

Source

itcmdb_public

Preferred

Name

nudicaucin c

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

苦丁茶冬青KU DING CHA DONG QINGKudincha Holly211815-98-4CHEMBL444740DTXSID401101699Nudicaucin COlean-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-SCHEMBL15377283

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030001HBIN037575

Npass

NPC46665

Tcmid

1096915851

Tcmsp

MOL006530

Sym Map

SMIT08134

Pub Chem

21635821

Tcmbank

TCMBANKIN008491TCMBANKIN038676

Etcm Ingredient

ilekudinoside A

Itcmdb Generated

ITX-INGREDIENT-9EED3FB16CEDITX-INGREDIENT-D6B4E475A2F0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C53H86O21/c1-23-32(57)35(60)38(63)43(68-23)73-42-41(72-44-39(64)36(61)33(58)27(20-54)69-44)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-40(65)37(62)34(59)28(21-55)70-45/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1

Mol Wt

1059.250000000001

Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

Mol Log P

-0.3685999999999914

Version

v1,v2

In Ch Ikey

ULSOTXJNUTYKRK-DFRCHCFDSA-N

Ob Score

1.741.740251433

Suppress

Tcm Name

苦丁茶冬青

Tcm Name2

KU DING CHA DONG QING

Mol2 Path

/TCM_database/2007_3d_all/10971.mol2

Reference

5504

Num Hdonors

Tcm Name En

Kudincha Holly

Drug Likeness

0.075

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@@]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)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O

Molecule Weight

1059.39

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

Herb Alias Names

Nudicaucin C211815-98-4Olean-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-CHEMBL444740SCHEMBL15377283DTXSID401101699

Molecular Weight

1058.570

Molecular Weight

1059.2 g/mol

Molecular Formula

C53H86O21

Molecular Formula

C53H86O21

Molecular Formula

C53H86O21

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.583

Quantitative Estimate Of Drug Likeness（Qed）

0.075