Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11462
- Core Entity Id
- 15907
- Source Entity Count
- 1
- Preferred Name
- Arnottianamide
- Name En
- Pubchem Id
- 3085181
- Smiles Canonical
- CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O
- Molecular Formula
- C21H19NO6
- Molecular Weight
- 381.3840
- Inchikey
- WWWKIQOQQGESSQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H19NO6/c1-22(10-23)19-13(14-6-7-16(25-2)21(26-3)20(14)24)5-4-12-8-17-18(9-15(12)19)28-11-27-17/h4-10,24H,11H2,1-3H3
- Isomeric Smiles
- CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O
- Cas Id
- 60394-88-9
- Ob Score
- 19.6390
- Mol Logp
- 3.5509
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnottianamide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Arnottianamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arnottianamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnottianamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arnottianamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arnottianamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
60394-88-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
60394-88-9
Role
alias
Source
HERB_v2
Preferred
No
Name
60394-88-9
Role
alias
Source
TCMBank
Preferred
No
Name
DB-298682
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-298682
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50131636
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50131636
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30209145
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30209145
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[6-(2-Hydroxy-3,4-dimethoxy phenyl)naphtho[2,3-d][1,3]dioxol-5-yl]-N-methylformamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[6-(2-Hydroxy-3,4-dimethoxy phenyl)naphtho[2,3-d][1,3]dioxol-5-yl]-N-methylformamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[6-(2-hydroxy-3,4-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[6-(2-hydroxy-3,4-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[7-(2-hydroxy-3,4-dimethoxy-phenyl)benzo[f][1,3]benzodioxol-8-yl]-N-methyl-formamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[7-(2-hydroxy-3,4-dimethoxy-phenyl)benzo[f][1,3]benzodioxol-8-yl]-N-methyl-methanamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[7-(2-hydroxy-3,4-dimethoxyphenyl)-8-benzo[f][1,3]benzodioxolyl]-N-methylformamide
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04716569
Role
alias
Source
TCMBank
Preferred
No
Name
arnottianamide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
60394-88-9DB-298682DTXCID50131636DTXSID30209145Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-N-[6-(2-Hydroxy-3,4-dimethoxy phenyl)naphtho[2,3-d][1,3]dioxol-5-yl]-N-methylformamideN-[6-(2-hydroxy-3,4-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamideN-[7-(2-hydroxy-3,4-dimethoxy-phenyl)benzo[f][1,3]benzodioxol-8-yl]-N-methyl-formamideN-[7-(2-hydroxy-3,4-dimethoxy-phenyl)benzo[f][1,3]benzodioxol-8-yl]-N-methyl-methanamideN-[7-(2-hydroxy-3,4-dimethoxyphenyl)-8-benzo[f][1,3]benzodioxolyl]-N-methylformamideZINC04716569
Cross References
Trusted external identifiers retained for this final record.
Cas
60394-88-9
Herb
HBIN016878
Npass
NPC37733
Tcmid
35657
Tcmsp
MOL005091
Sym Map
SMIT06899
Tcm Id
6633
Pub Chem
3085181
Tcmbank
TCMBANKIN024016
Etcm Ingredient
Arnottianamide
Itcmdb Generated
ITX-INGREDIENT-F5AE6BE7FE8B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H19NO6/c1-22(10-23)19-13(14-6-7-16(25-2)21(26-3)20(14)24)5-4-12-8-17-18(9-15(12)19)28-11-27-17/h4-10,24H,11H2,1-3H3
Mol Wt
381.3840000000001
Cas Id
60394-88-9
Smiles
CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O
Mol Log P
3.550900000000003
Version
v1,v2
In Ch Ikey
WWWKIQOQQGESSQ-UHFFFAOYSA-N
Ob Score
19.63919.6394806919.639481
Suppress
0
Num Hdonors
1
Drug Likeness
0.681
Num Hacceptors
6
Isomeric Smiles
CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O
Molecule Weight
381.41
Canonical Smiles
CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O
Herb Alias Names
60394-88-9Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-N-[6-(2-Hydroxy-3,4-dimethoxy phenyl)naphtho[2,3-d][1,3]dioxol-5-yl]-N-methylformamideN-[6-(2-hydroxy-3,4-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamideDTXSID30209145N-(6-(2-hydroxy-3,4-dimethoxyphenyl)benzo(f)(1,3)benzodioxol-5-yl)-N-methylformamideDTXCID50131636N-[6-(2-Hydroxy-3,4-dimethoxy-phenyl)-naphtho[2,3-d][1,3]dioxol-5-yl]-N-methyl-formamideDB-298682
Molecular Weight
381.120
Molecular Weight
381.38
Molecular Formula
C21H19NO6
Molecular Formula
C21H19NO6
Molecular Formula
C21H19NO6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.132
Quantitative Estimate Of Drug Likeness（Qed）
0.681