Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24413
- Core Entity Id
- 30324
- Source Entity Count
- 1
- Preferred Name
- Leptopidinine
- Name En
- Pubchem Id
- 5318974
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
- Molecular Formula
- C20H17NO6
- Molecular Weight
- 367.3570
- Inchikey
- FMSAUXVLMOWFGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17NO6/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(22)27-20/h2-3,6-7H,4-5,8-10H2,1H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.1978
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptopidinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptopidinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leptopidinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leptopidinine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032946
Npass
NPC236556
Tcmid
12669
Pub Chem
5318974
Tcmbank
TCMBANKIN038822
Etcm Ingredient
Leptopidinine
Itcmdb Generated
ITX-INGREDIENT-1D74F9FA0D57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H17NO6/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(22)27-20/h2-3,6-7H,4-5,8-10H2,1H3
Mol Wt
367.3570000000001
Smiles
CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Mol Log P
2.1978
In Ch Ikey
FMSAUXVLMOWFGE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12675.mol2
Reference
1899
Num Hdonors
0
Drug Likeness
0.661
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Molecular Weight
367.110
Molecular Weight
367.4 g/mol
Molecular Formula
C20H17NO6
Molecular Formula
C20H17NO6
Molecular Formula
C20H17NO6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.785
Quantitative Estimate Of Drug Likeness（Qed）
0.661