IngredientID 30738

Sapindoside c

C52H84O21

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30738
Core Entity Id: 37346
Source Entity Count: 1
Preferred Name: Sapindoside c
Name En
Pubchem Id: 21669951
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Molecular Formula: C52H84O21
Molecular Weight: 1045.2230
Inchikey: BECKQSNYULYJHB-LQKGKWEGSA-N
Inchi: InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,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-/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([C@@]3(C)CO)CC[C@@]5(C4CC=C6C5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
Cas Id: 904684-90-8
Ob Score: 1.6749
Mol Logp: -0.1914
Num H Donors: 12
Num H Acceptors: 20
Num Rotatable Bonds: 11
Drug Likeness: 0.0940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Prosapogenin CP8a

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Prosapogenin Cp8A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Prosapogenin cp8a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Prosapogenin cp8a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sapindoside C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sapindoside C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sapindoside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sapindoside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sapindoside c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

prosapogenin cp8a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

威灵仙

Role

TCM_name

Source

TCMBank

Preferred

Name

WEI LING XIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Clematis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

AC1O3DYG

Role

alias

Source

TCMBank

Preferred

Name

sapindoside c

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Prosapogenin CP8a威灵仙WEI LING XIANChinese ClematisAC1O3DYG

Cross References

Trusted external identifiers retained for this final record.

Cas

904684-90-8

Herb

HBIN040881HBIN043085

Npass

NPC150426

Tcmid

1793419303

Tcmsp

MOL010360

Sym Map

SMIT11416SMIT17337SMIT17586

Tcm Id

124423853

Pub Chem

216699516325966

Tcmbank

TCMBANKIN003893TCMBANKIN030573TCMBANKIN060201

Etcm Ingredient

Prosapogenin CP8aSapindoside C

Itcmdb Generated

ITX-INGREDIENT-1BB18C17176EITX-INGREDIENT-6485EB40C931ITX-INGREDIENT-D5AD12EA1351ITX-INGREDIENT-F35684B5460C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,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-/m0/s1InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,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-/m0/s1

Mol Wt

1045.223000000001

Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

Mol Log P

-0.1913999999999914

Version

v1,v2

In Ch Ikey

BECKQSNYULYJHB-LQKGKWEGSA-NBECKQSNYULYJHB-RBLWTFERSA-N

Ob Score

1.6748851.6748850271.675

Suppress

Tcm Name

威灵仙

Tcm Name2

WEI LING XIAN

Mol2 Path

/TCM_database/2007_3d_all/17948.mol2

Reference

660

Num Hdonors

Tcm Name En

Chinese Clematis

Drug Likeness

0.094

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([C@@]3(C)CO)CC[C@@]5(C4CC=C6C5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)OC[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]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O

Molecule Weight

1045.36

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

Molecular Weight

1044.550

Molecular Weight

1045.21

Molecular Formula

C52H84O21

Molecular Formula

C52H84O21

Molecular Formula

C52H84O21

Num Rotatable Bonds

Link Ingredient Id

11416.0

Fda Maximum Daily Dose (Fdamdd)

0.0260.302

Quantitative Estimate Of Drug Likeness（Qed）

0.094