Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26495
- Core Entity Id
- 32638
- Source Entity Count
- 1
- Preferred Name
- Mingjinianuronide a
- Name En
- Pubchem Id
- 5319842
- Smiles Canonical
- C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
- Molecular Formula
- C21H18O13
- Molecular Weight
- 478.3620
- Inchikey
- UTWXOPWIRPTNAK-DUXBYYHXSA-N
- Inchi
- InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)17-14(27)12(25)10-8(23)5-9(11(24)18(10)33-17)32-21-16(29)13(26)15(28)19(34-21)20(30)31/h1-5,13,15-16,19,21-24,26-29H,(H,30,31)/t13-,15+,16-,19+,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- 5.9990
- Mol Logp
- -0.4466
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mingjinianuronide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mingjinianuronide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mingjinianuronide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mingjinianuronide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mingjinianuronide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mingjinianuronide a
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035563
Npass
NPC253133
Tcmid
14864
Tcmsp
MOL002822
Sym Map
SMIT05001
Pub Chem
5319842
Tcmbank
TCMBANKIN036308
Etcm Ingredient
Mingjinianuronide A
Itcmdb Generated
ITX-INGREDIENT-6739E6700EFA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)17-14(27)12(25)10-8(23)5-9(11(24)18(10)33-17)32-21-16(29)13(26)15(28)19(34-21)20(30)31/h1-5,13,15-16,19,21-24,26-29H,(H,30,31)/t13-,15+,16-,19+,21-/m1/s1
Mol Wt
478.3620000000001
Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Mol Log P
-0.4465999999999999
Version
v1,v2
In Ch Ikey
UTWXOPWIRPTNAK-DUXBYYHXSA-N
Ob Score
5.9995.9994025045.999403
Suppress
0
Num Hdonors
8
Drug Likeness
0.223
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
Molecule Weight
478.39
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Molecular Weight
478.070
Molecular Weight
478.39
Molecular Formula
C21H18O13
Molecular Formula
C21H18O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.223