Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26845
- Core Entity Id
- 33031
- Source Entity Count
- 1
- Preferred Name
- Murralongin
- Name En
- Pubchem Id
- 179620
- Smiles Canonical
- CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- PBAZKMWQUBDDLZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
- Isomeric Smiles
- CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7939
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murralongin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Murralongin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Murralongin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murralongin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murralongin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Murralongin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
岩椒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Chinaure
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
53011-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
53011-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50428427
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50428427
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1098016
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1098016
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90123550
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90123550
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40201059
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40201059
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3234
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3234
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
岩椒草YAN JIAO CAOWhite Chinaure2-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal53011-72-67-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehydeBDBM50428427CHEMBL1098016DTXCID90123550DTXSID40201059HY-N3234
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035983
Npass
NPC175159
Tcmid
15096
Sym Map
SMIT25535
Pub Chem
179620
Tcmbank
TCMBANKIN041411
Etcm Ingredient
Murralongin
Itcmdb Generated
ITX-INGREDIENT-35B20FD0B69AITX-INGREDIENT-C271520E0ACC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
Mol Wt
258.273
Mol Log P
2.793900000000002
Version
v2
In Ch Ikey
PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Suppress
0
Tcm Name
岩椒草
Tcm Name2
YAN JIAO CAO
Mol2 Path
/TCM_database/2007_3d_all/15104.mol2
Reference
11, 1521, 2495, 5417
Num Hdonors
0
Tcm Name En
White Chinaure
Drug Likeness
0.482
Num Hacceptors
4
Isomeric Smiles
CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
Canonical Smiles
CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
Herb Alias Names
53011-72-62-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enalCHEMBL1098016DTXSID402010592-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal7-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehydeDTXCID90123550HY-N3234BDBM50428427
Molecular Weight
258.090
Molecular Weight
258.27 g/mol
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.620
Quantitative Estimate Of Drug Likeness（Qed）
0.482