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
- 24415
- Core Entity Id
- 30326
- Source Entity Count
- 1
- Preferred Name
- Leptopinine
- Name En
- Pubchem Id
- 100987529
- Smiles Canonical
- C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O
- Molecular Formula
- C20H22NO6+
- Molecular Weight
- 372.3970
- Inchikey
- KNOJBVBRLOEIOK-UHFFFAOYSA-O
- Inchi
- InChI=1S/C20H21NO6/c1-21-7-6-11-9-15(22)16(23)10-13(11)14(21)8-12-4-5-17(26-2)19(27-3)18(12)20(24)25/h4-5,9-10,23H,6-8H2,1-3H3,(H,24,25)/p+1
- Isomeric Smiles
- C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0680
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptopinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptopinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leptopinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leptopinine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032948
Tcmid
12671
Pub Chem
100987529
Tcmbank
TCMBANKIN042079
Etcm Ingredient
Leptopinine
Itcmdb Generated
ITX-INGREDIENT-5465121D1EE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO6/c1-21-7-6-11-9-15(22)16(23)10-13(11)14(21)8-12-4-5-17(26-2)19(27-3)18(12)20(24)25/h4-5,9-10,23H,6-8H2,1-3H3,(H,24,25)/p+1
Mol Wt
372.3970000000001
Smiles
C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O
Mol Log P
1.068
In Ch Ikey
KNOJBVBRLOEIOK-UHFFFAOYSA-O
Mol2 Path
/TCM_database/2007_3d_all/12677.mol2
Reference
1899
Num Hdonors
3
Drug Likeness
0.715
Num Hacceptors
5
Isomeric Smiles
C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O
Canonical Smiles
C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O
Molecular Weight
372.140
Molecular Weight
372.4 g/mol
Molecular Formula
C20H22NO6+
Molecular Formula
C20H22NO6+
Molecular Formula
C20H22NO6+
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.417
Quantitative Estimate Of Drug Likeness（Qed）
0.711