IngredientID 11279

Ardisianoside j

C53H84O23

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Herb: 1Ingredient: 1Target: 4Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11279
Core Entity Id: 15703
Source Entity Count: 1
Preferred Name: Ardisianoside j
Name En
Pubchem Id: 16109783
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2([C@]([H])(C([H])([H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(=O)O2)[C@]([H])(O[H])C4([H])[H])[C@ @]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H ])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]9([H])[C@]([H])(O[C@@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]%10([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H ])(C([H])([H])O[H])O9)C([H])([H])O7
Molecular Formula: C53H84O23
Molecular Weight: 1089.2320
Inchikey: SYINIHYNGYHPRE-KORAFSQNSA-N
Inchi: InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,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]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]89[C@@H]1C[C@@](CC[C@@]1([C@@H](C[C@]8([C@@]7(CC[C@H]6C5(C)C)C)C)O)C(=O)O9)(C)C=O)C)CO)O)O)O)O)O
Cas Id: 932018-36-5
Ob Score: 21.2427
Mol Logp: -1.9784
Num H Donors: 12
Num H Acceptors: 23
Num Rotatable Bonds: 11
Drug Likeness: 0.0610
Polar Surface Area: 360.0000
Molecular Volume: 726.0000
Alogp: -1.0000

Names

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

Name

Ardisianoside J

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside J_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside J

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside J_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside j

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ardisianoside j

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ardisianoside j_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ardisianoside j_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ardisianoside J

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ardisianoside J

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ardisianoside J_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

矮地茶

Role

TCM_name

Source

TCMBank

Preferred

Name

AI DI CHA

Role

TCM_name_en

Source

TCMBank

Preferred

Name

932018-36-5

Role

alias

Source

HERB_v2

Preferred

Name

932018-36-5

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL374984

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL374984

Role

alias

Source

itcmdb_public

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ardisianoside J_Qt矮地茶AI DI CHA932018-36-5CHEMBL3749849.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas

932018-36-5

Herb

HBIN016661HBIN016662

Npass

NPC157571

Tcmsp

MOL011036MOL011037

Sym Map

SMIT11993SMIT11994

Pub Chem

16109783

Tcmbank

TCMBANKIN013518TCMBANKIN044576

Etcm Ingredient

ardisianoside J

Itcmdb Generated

ITX-INGREDIENT-EA97E198F84F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,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

1089.232

Cas Id

932018-36-5

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2([C@]([H])(C([H])([H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(=O)O2)[C@]([H])(O[H])C4([H])[H])[C@ @]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H ])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]9([H])[C@]([H])(O[C@@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]%10([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H ])(C([H])([H])O[H])O9)C([H])([H])O7

37 Flag

C Count

Mol Log P

-1.978399999999982

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

SYINIHYNGYHPRE-KORAFSQNSA-N

Ob Score

21.242713921.24271421.2435.7785785.7785782695.779

Suppress

Tcm Name

矮地茶

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/ardisianoside J.mol2

Num Hdonors

Tcm Name En

AI DI CHA

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Num H Donors

Drug Likeness

0.061

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]89[C@@H]1C[C@@](CC[C@@]1([C@@H](C[C@]8([C@@]7(CC[C@H]6C5(C)C)C)C)O)C(=O)O9)(C)C=O)C)CO)O)O)O)O)O

Molecule Weight

1089.37486.76

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)C(=O)O9)O)C)C)C)CO)O)O)O)O)O

Herb Alias Names

CHEMBL374984932018-36-5

Molecular Weight

1088.540

Molecular Volume

726

Molecular Weight

10891089.22

Molecular Formula

C53H84O23

Molecular Formula

C53H84O23

Molecular Formula

C53H84O23

Num Rotatable Bonds

Molecular Polar Surface Area

360

Fda Maximum Daily Dose (Fdamdd)

0.909

Quantitative Estimate Of Drug Likeness（Qed）

0.061