Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38560
- Core Entity Id
- 65861
- Source Entity Count
- 1
- Preferred Name
- 14-formyldihydro rutaecarpine
- Name En
- Pubchem Id
- 5317369
- Smiles Canonical
- C1CN2C(C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O
- Molecular Formula
- C19H15N3O2
- Molecular Weight
- 317.3480
- Inchikey
- JUVKOVVIBPSXTO-GOSISDBHSA-N
- Inchi
- InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1
- Isomeric Smiles
- C1CN2[C@@H](C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.8414
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-Formyldihydro Rutaecarpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14-Formyldihydrorutaecarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-Formyldihydrorutaecarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-formyldihydro rutaecarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-formyldihydro rutaecarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14-formyldihydrorutaecarpine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14-Formyldihydrorutaecarpine吴茱萸WU ZHU YUMedicinal Evodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001458
Npass
NPC22390
Tcmid
24686309707901
Sym Map
SMIT02243SMIT02453
Tcm Id
9316193149317
Pub Chem
5317369
Tcmbank
TCMBANKIN017651TCMBANKIN058630
Etcm Ingredient
14-Formyldihydrorutaecarpine
Itcmdb Generated
ITX-INGREDIENT-5AF38212DFE3ITX-INGREDIENT-6B90B005F981
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1
Mol Wt
317.3480000000001
Smiles
C1CN2C(C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O
Mol Log P
2.841400000000001
Version
v1,v2
In Ch Ikey
JUVKOVVIBPSXTO-GOSISDBHSA-N
Suppress
1
Tcm Name
吴茱萸
Tcm Name2
WU ZHU YU
Mol2 Path
/TCM_database/2007_3d_all/07902.mol2
Reference
1521, 5508
Num Hdonors
1
Tcm Name En
Medicinal Evodia
Drug Likeness
0.702
Num Hacceptors
2
Isomeric Smiles
C1CN2[C@@H](C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O
Canonical Smiles
C1CN2C(C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O
Molecular Weight
317.120
Molecular Weight
317.3 g/mol
Molecule Formula
C19H15N3O2
Molecular Formula
C19H15N3O2
Molecular Formula
C19H15N3O2
Molecular Formula
C19H15N3O2
Num Rotatable Bonds
1
Link Ingredient Id
2243.0
Fda Maximum Daily Dose (Fdamdd)
0.884
Quantitative Estimate Of Drug Likeness（Qed）
0.702