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
- 26852
- Core Entity Id
- 33039
- Source Entity Count
- 1
- Preferred Name
- Murrayacoumarin a
- Name En
- Pubchem Id
- 11405315
- Smiles Canonical
- CC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)O)CCC(C(C)(C)O)O
- Molecular Formula
- C19H24O6
- Molecular Weight
- 348.3950
- Inchikey
- LMEQTAZUZFIRRZ-XYOKQWHBSA-N
- Inchi
- InChI=1S/C19H24O6/c1-12(4-6-17(21)19(2,3)23)8-9-24-15-10-13(20)11-16-14(15)5-7-18(22)25-16/h5,7-8,10-11,17,20-21,23H,4,6,9H2,1-3H3/b12-8+
- Isomeric Smiles
- C/C(=C\COC1=CC(=CC2=C1C=CC(=O)O2)O)/CCC(C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7357
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murrayacoumarin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Murrayacoumarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murrayacoumarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
远东九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN DONG JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siamense Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
远东九里香YUAN DONG JIU LI XIANGSiamense Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035995
Tcmid
15106
Pub Chem
11405315
Tcmbank
TCMBANKIN040977
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O6/c1-12(4-6-17(21)19(2,3)23)8-9-24-15-10-13(20)11-16-14(15)5-7-18(22)25-16/h5,7-8,10-11,17,20-21,23H,4,6,9H2,1-3H3/b12-8+
Mol Wt
348.3950000000001
Mol Log P
2.735700000000001
In Ch Ikey
LMEQTAZUZFIRRZ-XYOKQWHBSA-N
Tcm Name
远东九里香
Tcm Name2
YUAN DONG JIU LI XIANG
Mol2 Path
/TCM_database/2007_3d_all/15114.mol2
Reference
5255
Num Hdonors
3
Tcm Name En
Siamense Common Jasminorange
Drug Likeness
0.525
Num Hacceptors
6
Isomeric Smiles
C/C(=C\COC1=CC(=CC2=C1C=CC(=O)O2)O)/CCC(C(C)(C)O)O
Canonical Smiles
CC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)O)CCC(C(C)(C)O)O
Molecular Weight
348.4 g/mol
Molecular Formula
C19H24O6
Num Rotatable Bonds
7