Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27189
- Core Entity Id
- 33407
- Source Entity Count
- 1
- Preferred Name
- Naucletine
- Name En
- Pubchem Id
- 5320037
- Smiles Canonical
- CC(=O)C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4
- Molecular Formula
- C20H15N3O2
- Molecular Weight
- 329.3590
- Inchikey
- CVKLXIIZBOVUOL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H15N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-10,22H,6-7H2,1H3
- Isomeric Smiles
- CC(=O)C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 3.3035
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naucletine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naucletine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Naucletine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naucletine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
宽叶乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Fatheadtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
宽叶乌檀KUAN YE WU TANBroadleaf Fatheadtree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036411
Npass
NPC291793
Tcmid
15305
Pub Chem
5320037
Tcmbank
TCMBANKIN042857
Etcm Ingredient
Naucletine
Itcmdb Generated
ITX-INGREDIENT-7EB056C6F29D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H15N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-10,22H,6-7H2,1H3
Mol Wt
329.359
Mol Log P
3.303500000000001
In Ch Ikey
CVKLXIIZBOVUOL-UHFFFAOYSA-N
Tcm Name
宽叶乌檀
Tcm Name2
KUAN YE WU TAN
Mol2 Path
/TCM_database/2007_3d_all/15313.mol2
Reference
2178, 1521
Num Hdonors
1
Tcm Name En
Broadleaf Fatheadtree*
Drug Likeness
0.545
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4
Canonical Smiles
CC(=O)C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4
Molecular Weight
329.120
Molecular Weight
329.4 g/mol
Molecular Formula
C20H15N3O2
Molecular Formula
C20H15N3O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.545