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
- 27178
- Core Entity Id
- 33394
- Source Entity Count
- 1
- Preferred Name
- Nauclederine
- Name En
- Pubchem Id
- 624378
- Smiles Canonical
- COC(=O)C1=CN=CC(=C1)C2CNCCC3=C2NC4=CC=CC=C34
- Molecular Formula
- C19H19N3O2
- Molecular Weight
- 321.3800
- Inchikey
- PLYVTBWVFRXKTQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H19N3O2/c1-24-19(23)13-8-12(9-21-10-13)16-11-20-7-6-15-14-4-2-3-5-17(14)22-18(15)16/h2-5,8-10,16,20,22H,6-7,11H2,1H3
- Isomeric Smiles
- COC(=O)C1=CN=CC(=C1)C2CNCCC3=C2NC4=CC=CC=C34
- Cas Id
- Ob Score
- Mol Logp
- 2.6271
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nauclederine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nauclederine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nauclederine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
迪氏乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SHI WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diderrichi Fatheadtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)nicotinate #
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)nicotinate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLYVTBWVFRXKTQ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
PLYVTBWVFRXKTQ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
迪氏乌檀DI SHI WU TANDiderrichi Fatheadtree*3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)-Methyl 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)nicotinate #PLYVTBWVFRXKTQ-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036398
Npass
NPC182885
Tcmid
15292
Pub Chem
624378
Tcmbank
TCMBANKIN046758
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H19N3O2/c1-24-19(23)13-8-12(9-21-10-13)16-11-20-7-6-15-14-4-2-3-5-17(14)22-18(15)16/h2-5,8-10,16,20,22H,6-7,11H2,1H3
Mol Wt
321.3800000000001
Mol Log P
2.6271
In Ch Ikey
PLYVTBWVFRXKTQ-UHFFFAOYSA-N
Tcm Name
迪氏乌檀
Tcm Name2
DI SHI WU TAN
Mol2 Path
/TCM_database/2007_3d_all/15300.mol2
Reference
2178, 1521
Num Hdonors
2
Tcm Name En
Diderrichi Fatheadtree*
Drug Likeness
0.712
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1=CN=CC(=C1)C2CNCCC3=C2NC4=CC=CC=C34
Canonical Smiles
COC(=O)C1=CN=CC(=C1)C2CNCCC3=C2NC4=CC=CC=C34
Herb Alias Names
PLYVTBWVFRXKTQ-UHFFFAOYSA-N3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)-Methyl 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)nicotinate #
Molecular Weight
321.4 g/mol
Molecular Formula
C19H19N3O2
Num Rotatable Bonds
2