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
- 11322
- Core Entity Id
- 15752
- Source Entity Count
- 1
- Preferred Name
- Argemexicaine a
- Name En
- Pubchem Id
- 503962
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3
- Molecular Formula
- C21H23NO5
- Molecular Weight
- 369.4170
- Inchikey
- NRUCKXSOLUNHPH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H23NO5/c1-22-7-6-13-8-19-20(27-12-26-19)10-15(13)17(23)9-16-14(11-22)4-5-18(24-2)21(16)25-3/h4-5,8,10H,6-7,9,11-12H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.8458
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Argemexicaine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Argemexicaine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Argemexicaine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
argemexicaine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016709
Npass
NPC43573
Tcmid
1665
Pub Chem
503962
Tcmbank
TCMBANKIN037215
Etcm Ingredient
Argemexicaine A
Itcmdb Generated
ITX-INGREDIENT-7B313F0B996A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H23NO5/c1-22-7-6-13-8-19-20(27-12-26-19)10-15(13)17(23)9-16-14(11-22)4-5-18(24-2)21(16)25-3/h4-5,8,10H,6-7,9,11-12H2,1-3H3
Mol Wt
369.4170000000001
Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3
Mol Log P
2.845800000000001
In Ch Ikey
NRUCKXSOLUNHPH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01665.mol2
Reference
5364
Num Hdonors
0
Drug Likeness
0.811
Num Hacceptors
6
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3
Herb Alias Names
1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one
Molecular Weight
369.160
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.358
Quantitative Estimate Of Drug Likeness（Qed）
0.811