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
- 26815
- Core Entity Id
- 32997
- Source Entity Count
- 1
- Preferred Name
- Munjistin methyl ether
- Name En
- Pubchem Id
- 101939212
- Smiles Canonical
- COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O
- Molecular Formula
- C16H10O6
- Molecular Weight
- 298.2500
- Inchikey
- HOWXBCDFXNIUJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O6/c1-22-15-11-9(6-10(17)12(15)16(20)21)13(18)7-4-2-3-5-8(7)14(11)19/h2-6,17H,1H3,(H,20,21)
- Isomeric Smiles
- COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O
- Cas Id
- Ob Score
- Mol Logp
- 1.8744
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Munjistin Methyl Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Munjistin Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Munjistin methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Munjistin methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Munjistin methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
munjistin methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035948
Npass
NPC108234
Tcmid
15069
Sym Map
SMIT25530
Pub Chem
101939212
Tcmbank
TCMBANKIN036995
Etcm Ingredient
Munjistin methyl ether
Itcmdb Generated
ITX-INGREDIENT-9BD8A2ABD239ITX-INGREDIENT-A7D584487A85
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H10O6/c1-22-15-11-9(6-10(17)12(15)16(20)21)13(18)7-4-2-3-5-8(7)14(11)19/h2-6,17H,1H3,(H,20,21)
Mol Wt
298.2500000000001
Smiles
COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O
Mol Log P
1.8744
Version
v2
In Ch Ikey
HOWXBCDFXNIUJX-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/15077.mol2
Reference
1521, 4369
Num Hdonors
2
Drug Likeness
0.749
Num Hacceptors
5
Isomeric Smiles
COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O
Canonical Smiles
COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O
Molecular Weight
298.050
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.749