Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20839
- Core Entity Id
- 26345
- Source Entity Count
- 1
- Preferred Name
- Gurillins h
- Name En
- Pubchem Id
- 163090396
- Smiles Canonical
- C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C
- Molecular Formula
- C45H74O18
- Molecular Weight
- 902.4900
- Inchikey
- FYEMMTNUJINTAD-CHCWZESMSA-N
- Inchi
- InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-36(54)33(51)38(28(16-47)59-40)62-42-37(55)34(52)39(29(17-48)60-42)61-41-35(53)32(50)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.6000
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 276.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gurillins H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gurillins H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gurillins h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gurillins h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
弯曲天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN QU TIAN MEN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CuriIIus Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
弯曲天门冬WAN QU TIAN MEN DONGCuriIIus Asparagus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028554
Tcmid
25617
Tcmbank
TCMBANKIN050079
Etcm Ingredient
Gurillins H
Itcmdb Generated
ITX-INGREDIENT-3B5AD0B98F4B
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3)[C@@]2([H]
)C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@]1([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[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(C([H])([H])O[H])O7
Tcm Name
弯曲天门冬
Tcm Name2
WAN QU TIAN MEN DONG
Mol2 Path
/TCM_database/2003_3d_all/3598.mol2
Reference
697
Tcm Name En
CuriIIus Asparagus*
Molecular Weight
902.490
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.128