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
- 24449
- Core Entity Id
- 30364
- Source Entity Count
- 1
- Preferred Name
- Leucamenin c
- Name En
- Pubchem Id
- 57620352
- Smiles Canonical
- CCC(CS(=O)(=O)C1=C(C=C(C=C1)F)C)(C(=O)NC2=CC(=C(C=C2)[N+]#[C-])C(F)(F)F)[OH2+]
- Molecular Formula
- C20H19F4N2O4S+
- Molecular Weight
- 462.4593
- Inchikey
- OLFYENWJJRCBNG-JZZBJMBPSA-O
- Inchi
- InChI=1S/C20H18F4N2O4S/c1-4-19(28,11-31(29,30)17-8-5-13(21)9-12(17)2)18(27)26-14-6-7-16(25-3)15(10-14)20(22,23)24/h5-10,28H,4,11H2,1-2H3,(H,26,27)/p+1/i28D/hD2
- Isomeric Smiles
- [2H]N(C1=CC(=C(C=C1)[N+]#[C-])C(F)(F)F)C(=O)C(CC)(CS(=O)(=O)C2=C(C=C(C=C2)F)C)[O+]([2H])[2H]
- Cas Id
- Ob Score
- Mol Logp
- 3.9895
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucamenin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leucamenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucamenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
卡美香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KA MEI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kamei Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
卡美香茶菜KA MEI XIANG CHA CAIKamei Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032985
Tcmid
1270412705
Pub Chem
57620352
Tcmbank
TCMBANKIN017233
Itcmdb Generated
ITX-INGREDIENT-1CC2F212E2A8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18F4N2O4S/c1-4-19(28,11-31(29,30)17-8-5-13(21)9-12(17)2)18(27)26-14-6-7-16(25-3)15(10-14)20(22,23)24/h5-10,28H,4,11H2,1-2H3,(H,26,27)/p+1/i28D/hD2
Mol Wt
462.4593053340001
Mol Log P
3.989510000000003
In Ch Ikey
OLFYENWJJRCBNG-JZZBJMBPSA-O
Tcm Name
卡美香茶菜
Tcm Name2
KA MEI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12710.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Kamei Rabdosia*
Drug Likeness
0.292
Num Hacceptors
3
Isomeric Smiles
[2H]N(C1=CC(=C(C=C1)[N+]#[C-])C(F)(F)F)C(=O)C(CC)(CS(=O)(=O)C2=C(C=C(C=C2)F)C)[O+]([2H])[2H]
Canonical Smiles
CCC(CS(=O)(=O)C1=C(C=C(C=C1)F)C)(C(=O)NC2=CC(=C(C=C2)[N+]#[C-])C(F)(F)F)[OH2+]
Molecular Formula
C20H19F4N2O4S+
Num Rotatable Bonds
7