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
- 24414
- Core Entity Id
- 30325
- Source Entity Count
- 1
- Preferred Name
- Leptopine
- Name En
- Pubchem Id
- 5318975
- Smiles Canonical
- C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O
- Molecular Formula
- C20H18NO6+
- Molecular Weight
- 368.3650
- Inchikey
- FCKNGGXEBKSQGK-UHFFFAOYSA-O
- Inchi
- InChI=1S/C20H17NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8H,4-6,9-10H2,1H3/p+1
- Isomeric Smiles
- C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0724
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leptopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leptopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细果角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI GUO JIAO HUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinfruit Hypecoum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
细果角茴香XI GUO JIAO HUI XIANGThinfruit Hypecoum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032947
Npass
NPC51283
Tcmid
12670
Pub Chem
5318975
Tcmbank
TCMBANKIN043099
Etcm Ingredient
Leptopine
Itcmdb Generated
ITX-INGREDIENT-E8C5B0BCBFE1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H17NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8H,4-6,9-10H2,1H3/p+1
Mol Wt
368.365
Mol Log P
2.0724
In Ch Ikey
FCKNGGXEBKSQGK-UHFFFAOYSA-O
Tcm Name
细果角茴香
Tcm Name2
XI GUO JIAO HUI XIANG
Mol2 Path
/TCM_database/2007_3d_all/12676.mol2
Reference
1899
Num Hdonors
1
Tcm Name En
Thinfruit Hypecoum
Drug Likeness
0.836
Num Hacceptors
5
Isomeric Smiles
C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O
Canonical Smiles
C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O
Molecular Weight
368.110
Molecular Weight
368.4 g/mol
Molecular Formula
C20H18NO6+
Molecular Formula
C20H18NO6+
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.237
Quantitative Estimate Of Drug Likeness（Qed）
0.836