IngredientID 11278

Ardisianoside i

C53H86O23

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11278
Core Entity Id: 15702
Source Entity Count: 1
Preferred Name: Ardisianoside i
Name En
Pubchem Id: 16109777
Smiles Canonical: 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)CO)C(=O)O9)O)C)C)C)CO)O)O)O)O)O
Molecular Formula: C53H86O23
Molecular Weight: 1091.2480
Inchikey: QUPKOBZUSQZXJV-KORAFSQNSA-N
Inchi: InChI=1S/C53H86O23/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/h22-45,54-66H,8-21H2,1-7H3/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)CO)C)CO)O)O)O)O)O
Cas Id: 932018-35-4
Ob Score: 17.7300
Mol Logp: -2.1850
Num H Donors: 13
Num H Acceptors: 23
Num Rotatable Bonds: 11
Drug Likeness: 0.0770
Polar Surface Area: 363.0000
Molecular Volume: 728.0000
Alogp: -2.0000

Names

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

Name

Ardisianoside I

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside I_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside I_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ardisianoside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ardisianoside i_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ardisianoside i_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ardisianoside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ardisianoside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ardisianoside I_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

932018-35-4

Role

alias

Source

itcmdb_public

Preferred

Name

932018-35-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL412631

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL412631

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ardisianoside I_Qt932018-35-4CHEMBL412631

Cross References

Trusted external identifiers retained for this final record.

Cas

932018-35-4

Herb

HBIN016659HBIN016660

Npass

NPC207693

Tcmsp

MOL011034MOL011035

Sym Map

SMIT11991SMIT11992

Pub Chem

16109777

Tcmbank

TCMBANKIN004287TCMBANKIN041977

Etcm Ingredient

ardisianoside I

Itcmdb Generated

ITX-INGREDIENT-C13EAB60BD1D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C53H86O23/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/h22-45,54-66H,8-21H2,1-7H3/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

1091.247999999999

Cas Id

932018-35-4

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)CO)C(=O)O9)O)C)C)C)CO)O)O)O)O)O

37 Flag

C Count

Mol Log P

-2.184999999999983

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QUPKOBZUSQZXJV-KORAFSQNSA-N

Ob Score

17.7317.7300516217.7300525.6529615.652961145.653

Suppress

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 I.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.077

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]([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)CO)C)CO)O)O)O)O)O

Molecule Weight

1091.39488.78

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)CO)C(=O)O9)O)C)C)C)CO)O)O)O)O)O

Herb Alias Names

CHEMBL412631932018-35-4

Molecular Weight

1090.560

Molecular Volume

728

Molecular Weight

1091.24

Molecular Formula

C53H86O23

Molecular Formula

C53H86O23

Molecular Formula

C53H86O23

Num Rotatable Bonds

Molecular Polar Surface Area

363

Fda Maximum Daily Dose (Fdamdd)

0.857

Quantitative Estimate Of Drug Likeness（Qed）

0.077