Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32324
- Core Entity Id
- 39120
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin bk
- Name En
- Pubchem Id
- 6325946
- Smiles Canonical
- C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5(C)[C@H]6C=CC7=C8CC(C)(C)CC[C@]8(CO)[C@H](O)C[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C48H78O17
- Molecular Weight
- 926.5200
- Inchikey
- VMTYFZOEPDLTSI-YSNVVKQWSA-N
- Inchi
- InChI=1S/C48H78O17/c1-22-31(52)33(54)36(57)41(61-22)65-39-25(19-49)62-40(38(59)35(39)56)60-20-26-32(53)34(55)37(58)42(63-26)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.1000
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 278.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin BK
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin BK
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin bk
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin bk
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
昆明柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN MING CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kunming Thorowax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
昆明柴胡KUN MING CHAI HUKunming Thorowax*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042797
Tcmid
30450
Tcmbank
TCMBANKIN049220
Etcm Ingredient
Saikosaponin BK
Itcmdb Generated
ITX-INGREDIENT-04D2142CEBB7
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@](O[H])([H])C3([H])[H])[C@@]34C([H
])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]7([H]
)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C@@]([H])(C([H])([H])O[H])O7)O6
Tcm Name
昆明柴胡
Tcm Name2
KUN MING CHAI HU
Mol2 Path
/TCM_database/2003_3d_all/7451.mol2
Reference
658
Tcm Name En
Kunming Thorowax*
Molecular Weight
926.520
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.141