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
- 25907
- Core Entity Id
- 31988
- Source Entity Count
- 1
- Preferred Name
- Mesuaferrol
- Name En
- Pubchem Id
- 118437109
- Smiles Canonical
- C1C=CC=CN=CN=CC=CC2=CC=CC=C2OC=CO1
- Molecular Formula
- C17H16N2O2
- Molecular Weight
- 280.3270
- Inchikey
- PHVHLMXGTGWTSJ-CPWPVGHSSA-N
- Inchi
- InChI=1S/C17H16N2O2/c1-4-10-18-15-19-11-6-8-16-7-2-3-9-17(16)21-14-13-20-12-5-1/h1-11,13-15H,12H2/b5-1-,8-6-,10-4-,14-13-,18-15?,19-11?
- Isomeric Smiles
- C1/C=C\C=C/N=CN=C/C=C\C2=CC=CC=C2O/C=C\O1
- Cas Id
- Ob Score
- Mol Logp
- 3.7490
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesuaferrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesuaferrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesuaferrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesuaferrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
铁力木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE LI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Mesua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL17164351
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17164351
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁力木TIE LI MUCommon MesuaSCHEMBL17164351
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034801
Tcmid
13797
Pub Chem
118437109
Tcmbank
TCMBANKIN049701
Etcm Ingredient
Mesuaferrol
Itcmdb Generated
ITX-INGREDIENT-54D526154961
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16N2O2/c1-4-10-18-15-19-11-6-8-16-7-2-3-9-17(16)21-14-13-20-12-5-1/h1-11,13-15H,12H2/b5-1-,8-6-,10-4-,14-13-,18-15?,19-11?
Mol Wt
280.3270000000001
Mol Log P
3.749000000000003
In Ch Ikey
PHVHLMXGTGWTSJ-CPWPVGHSSA-N
Tcm Name
铁力木
Tcm Name2
TIE LI MU
Mol2 Path
/TCM_database/2007_3d_all/13804.mol2
Reference
1275
Num Hdonors
0
Tcm Name En
Common Mesua
Drug Likeness
0.726
Num Hacceptors
4
Isomeric Smiles
C1/C=C\C=C/N=CN=C/C=C\C2=CC=CC=C2O/C=C\O1
Canonical Smiles
C1C=CC=CN=CN=CC=CC2=CC=CC=C2OC=CO1
Herb Alias Names
SCHEMBL17164351
Molecular Weight
562.330
Molecular Formula
C35H46O6
Molecular Formula
C17H16N2O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.282