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
- 24409
- Core Entity Id
- 30320
- Source Entity Count
- 1
- Preferred Name
- Leptocarpinine
- Name En
- Pubchem Id
- 102004608
- Smiles Canonical
- C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5
- Molecular Formula
- C22H20NO6+
- Molecular Weight
- 394.4030
- Inchikey
- QRIMLFRSYJBUBM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H20NO6/c1-12-4-13-5-17-18(27-10-26-17)6-14(13)9-23(2)21(12)15-7-19-20(29-11-28-19)8-16(15)22(24)25-3/h5-8H,1,4,9-11H2,2-3H3/q+1
- Isomeric Smiles
- C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.6745
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptocarpinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leptocarpinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptocarpinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leptocarpinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-11-methyl-13-methylidene-4,6-dioxa-11-azatricyclo[7.5.0.0(3),?]tetradeca-1(9),2,7,11-tetraen-11-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-11-methyl-13-methylidene-4,6-dioxa-11-azatricyclo[7.5.0.0(3),?]tetradeca-1(9),2,7,11-tetraen-11-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
221347-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
221347-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735306
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735306
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-(6-methyl-8-methylidene-5,9-dihydro-(1,3)dioxolo(4,5-h)(2)benzazepin-6-ium-7-yl)-1,3-benzodioxole-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 6-(6-methyl-8-methylidene-5,9-dihydro-[1,3]dioxolo[4,5-h][2]benzazepin-6-ium-7-yl)-1,3-benzodioxole-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-11-methyl-13-methylidene-4,6-dioxa-11-azatricyclo[7.5.0.0(3),?]tetradeca-1(9),2,7,11-tetraen-11-ium221347-12-2AKOS040735306methyl 6-(6-methyl-8-methylidene-5,9-dihydro-(1,3)dioxolo(4,5-h)(2)benzazepin-6-ium-7-yl)-1,3-benzodioxole-5-carboxylatemethyl 6-(6-methyl-8-methylidene-5,9-dihydro-[1,3]dioxolo[4,5-h][2]benzazepin-6-ium-7-yl)-1,3-benzodioxole-5-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032942
Tcmid
12666
Pub Chem
102004608
Tcmbank
TCMBANKIN045969
Etcm Ingredient
Leptocarpinine
Itcmdb Generated
ITX-INGREDIENT-132BF921B328
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20NO6/c1-12-4-13-5-17-18(27-10-26-17)6-14(13)9-23(2)21(12)15-7-19-20(29-11-28-19)8-16(15)22(24)25-3/h5-8H,1,4,9-11H2,2-3H3/q+1
Mol Wt
394.4030000000002
Smiles
C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5
Mol Log P
2.674500000000001
In Ch Ikey
QRIMLFRSYJBUBM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12672.mol2
Reference
1899
Num Hdonors
0
Drug Likeness
0.576
Num Hacceptors
6
Isomeric Smiles
C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5
Canonical Smiles
C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5
Herb Alias Names
221347-12-2methyl 6-(6-methyl-8-methylidene-5,9-dihydro-[1,3]dioxolo[4,5-h][2]benzazepin-6-ium-7-yl)-1,3-benzodioxole-5-carboxylatemethyl 6-(6-methyl-8-methylidene-5,9-dihydro-(1,3)dioxolo(4,5-h)(2)benzazepin-6-ium-7-yl)-1,3-benzodioxole-5-carboxylateAKOS04073530612-[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-11-methyl-13-methylidene-4,6-dioxa-11-azatricyclo[7.5.0.0(3),?]tetradeca-1(9),2,7,11-tetraen-11-ium
Molecular Weight
394.130
Molecular Weight
394.4 g/mol
Molecular Formula
C22H20NO6+
Molecular Formula
C22H20NO6+
Molecular Formula
C22H20NO6+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.576