Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22604
- Core Entity Id
- 28310
- Source Entity Count
- 1
- Preferred Name
- Isofagaridine
- Name En
- Pubchem Id
- 177893
- Smiles Canonical
- C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5
- Molecular Formula
- C20H16NO4+
- Molecular Weight
- 334.3510
- Inchikey
- RSCIYYHIBVZXDI-UHFFFAOYSA-O
- Inchi
- InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1
- Isomeric Smiles
- C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5
- Cas Id
- 149998-48-1
- Ob Score
- 38.3372
- Mol Logp
- 3.4136
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isofagaridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isofagaridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isofagaridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofagaridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isofagaridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
入地金牛(两面针)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU DI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shinyleaf Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
66804-20-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
66804-20-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4312
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4312
Role
alias
Source
HERB_v2
Preferred
No
Name
C09430
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09430
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4967
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4967
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL305942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL305942
Role
alias
Source
HERB_v2
Preferred
No
Name
FAGARIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
FAGARIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
NK-109
Role
alias
Source
itcmdb_public
Preferred
No
Name
NK-109
Role
alias
Source
HERB_v2
Preferred
No
Name
NK-109-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
NK-109-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Fagaridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
fagaridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isofagaridine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
入地金牛(两面针)RU DI JIN NIUShinyleaf Pricklyash2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol66804-20-4AC1L4312C09430CHEBI:4967CHEMBL305942FAGARIDINENK-109NK-109-1
Cross References
Trusted external identifiers retained for this final record.
Cas
149998-48-151059-64-4
Herb
HBIN030732HBIN026334
Npass
NPC277706
Tcmid
11420
Tcmsp
MOL005095MOL005108
Sym Map
SMIT06903SMIT06911
Pub Chem
177893
Tcmbank
TCMBANKIN041687TCMBANKIN058002
Etcm Ingredient
Isofagaridinefagaridine
Itcmdb Generated
ITX-INGREDIENT-38FC03735596ITX-INGREDIENT-92BC71B772C6ITX-INGREDIENT-C347E2407D2E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1
Mol Wt
334.3510000000001
Cas Id
149998-48-151059-64-4
Smiles
C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5
Mol Log P
3.413600000000002
Version
v1,v2
In Ch Ikey
RSCIYYHIBVZXDI-UHFFFAOYSA-O
Ob Score
38.3371655338.33716553;9.65775091
Suppress
0
Tcm Name
入地金牛(两面针)
Tcm Name2
RU DI JIN NIU
Mol2 Path
/TCM_database/2007_3d_all/11423.mol2
Reference
660, 2176
Num Hdonors
1
Tcm Name En
Shinyleaf Pricklyash
Drug Likeness
0.428
Num Hacceptors
4
Isomeric Smiles
C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5
Molecule Weight
334.37
Canonical Smiles
C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5
Herb Alias Names
FAGARIDINE66804-20-42-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-olCHEBI:4967CHEMBL305942NK-109-1C09430NK-109AC1L4312
Molecular Weight
334.110
Molecular Weight
334.3 g/mol
Molecular Formula
C20H16NO4+
Molecular Formula
C20H16NO4+
Molecular Formula
C20H16NO4+
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.428