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
- 11323
- Core Entity Id
- 15753
- Source Entity Count
- 1
- Preferred Name
- Argemexicaine b
- Name En
- Pubchem Id
- 503963
- Smiles Canonical
- CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC
- Molecular Formula
- C21H23NO5
- Molecular Weight
- 369.4170
- Inchikey
- IQMNEXSNDKWUSQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H23NO5/c1-22-7-6-13-4-5-17(24-2)21(25-3)20(13)16(23)8-14-9-18-19(27-12-26-18)10-15(14)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
- Isomeric Smiles
- CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC
- 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 B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Argemexicaine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Argemexicaine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
argemexicaine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016710
Npass
NPC284428
Tcmid
1666
Pub Chem
503963
Tcmbank
TCMBANKIN050421
Etcm Ingredient
Argemexicaine B
Itcmdb Generated
ITX-INGREDIENT-66F83350F51E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H23NO5/c1-22-7-6-13-4-5-17(24-2)21(25-3)20(13)16(23)8-14-9-18-19(27-12-26-18)10-15(14)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
Mol Wt
369.4170000000001
Smiles
CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC
Mol Log P
2.845800000000001
In Ch Ikey
IQMNEXSNDKWUSQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01666.mol2
Reference
5364
Num Hdonors
0
Drug Likeness
0.811
Num Hacceptors
6
Isomeric Smiles
CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC
Canonical Smiles
CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC
Herb Alias Names
1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one
Molecular Weight
369.160
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.553
Quantitative Estimate Of Drug Likeness（Qed）
0.811