IngredientID 32327

Saikosaponin c

C48H78O17

Relationship Network

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Herb: 6Ingredient: 1Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32327
Core Entity Id: 39123
Source Entity Count: 1
Preferred Name: Saikosaponin c
Name En
Pubchem Id: 131801344
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4CCC5(C(C4(C)CO)CCC6(C5C=CC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O
Molecular Formula: C48H78O17
Molecular Weight: 943.1340
Inchikey: QEJKVPWQUWSLGH-XSAUBNEOSA-N
Inchi: InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25?,26?,27?,28-,29-,30-,31+,32+,33-,34+,35+,36?,37+,38+,39+,40+,41-,43?,44-,45?,46?,47?,48?/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H](C([C@@H](O3)O[C@H]4CCC5(C([C@]4(C)CO)CCC6(C5C=CC78C6(C[C@@H](C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O
Cas Id: 20736-08-7
Ob Score: 30.5049
Mol Logp: -0.3989
Num H Donors: 11
Num H Acceptors: 18
Num Rotatable Bonds: 9
Drug Likeness: 0.1040
Polar Surface Area: 287.0000
Molecular Volume
Alogp

Names

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

Name

Saikosaponin C_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Saikosaponin C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Saikosaponin C_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Saikosaponin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saikosaponin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Saikosaponin c_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saikosaponin c_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

saikosaponin c

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

saikosaponin c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

saikosaponin c_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

AC-34066

Role

alias

Source

itcmdb_public

Preferred

Name

AC-34066

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025311466

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS025311466

Role

alias

Source

HERB_v2

Preferred

Name

I06-1046

Role

alias

Source

TCMBank

Preferred

Name

MFCD31729221

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD31729221

Role

alias

Source

HERB_v2

Preferred

Name

QEJKVPWQUWSLGH-PNSGDKOLSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

QEJKVPWQUWSLGH-PNSGDKOLSA-N

Role

alias

Source

HERB_v2

Preferred

Name

SaikosaponinC

Role

alias

Source

itcmdb_public

Preferred

Name

SaikosaponinC

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Saikosaponin C_QtAC-34066AKOS025311466I06-1046MFCD31729221QEJKVPWQUWSLGH-PNSGDKOLSA-NSaikosaponinC

Cross References

Trusted external identifiers retained for this final record.

Cas

20736-08-7

Herb

HBIN042799HBIN042800

Tcmid

19132

Tcmsp

MOL004701MOL004702

Sym Map

SMIT00569SMIT06569

Tcm Id

12076155301619716198173789882

Pub Chem

13180134446783811

Tcmbank

TCMBANKIN027725TCMBANKIN033957

Etcm Ingredient

saikosaponin c

Itcmdb Generated

ITX-INGREDIENT-DAEFD1D7FC62

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25?,26?,27?,28-,29-,30-,31+,32+,33-,34+,35+,36?,37+,38+,39+,40+,41-,43?,44-,45?,46?,47?,48?/m0/s1

Mol Wt

943.1340000000002

Cas Id

20736-08-7

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4CCC5(C(C4(C)CO)CCC6(C5C=CC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O

Mol Log P

-0.3988999999999909

Version

v1,v2

In Ch Ikey

QEJKVPWQUWSLGH-PNSGDKOLSA-N

Ob Score

30.504927730.50492830.5055.125.1204485.120448471

Suppress

Num Hdonors

Drug Likeness

0.104

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H](C([C@@H](O3)O[C@H]4CCC5(C([C@]4(C)CO)CCC6(C5C=CC78C6(C[C@@H](C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O

Molecule Weight

472.78943.26

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4CCC5(C(C4(C)CO)CCC6(C5C=CC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O

Herb Alias Names

SaikosaponinCQEJKVPWQUWSLGH-PNSGDKOLSA-NMFCD31729221AKOS025311466AC-34066

Molecular Weight

942.520

Molecular Weight

927.12

Molecule Formula

C48H78O17

Molecular Formula

C48H78O18

Molecular Formula

C48H78O17

Molecular Formula

C48H78O17C48H78O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.622

Quantitative Estimate Of Drug Likeness（Qed）

0.104