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
- 27179
- Core Entity Id
- 33395
- Source Entity Count
- 1
- Preferred Name
- Naucledine
- Name En
- Pubchem Id
- 627757
- Smiles Canonical
- COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34
- Molecular Formula
- C18H15N3O2
- Molecular Weight
- 305.3370
- Inchikey
- SSKWOROVCMNLCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H15N3O2/c1-23-18(22)12-8-11(9-19-10-12)16-17-14(6-7-20-16)13-4-2-3-5-15(13)21-17/h2-5,8-10,21H,6-7H2,1H3
- Isomeric Smiles
- COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34
- Cas Id
- Ob Score
- Mol Logp
- 2.7430
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naucledine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naucledine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
naucledine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26238-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
26238-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pyridinecarboxylic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pyridinecarboxylic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-25607
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-25607
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-(4,9-dihydro-3H-beta-carbolin-1-yl)nicotinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-(4,9-dihydro-3H-beta-carbolin-1-yl)nicotinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Nicotinic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Nicotinic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
SSKWOROVCMNLCS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SSKWOROVCMNLCS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pyridine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
26238-84-63-Pyridinecarboxylic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl esterGLXC-25607Methyl 5-(4,9-dihydro-3H-beta-carbolin-1-yl)nicotinateNicotinic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl esterSSKWOROVCMNLCS-UHFFFAOYSA-Nmethyl 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pyridine-3-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036399
Npass
NPC91785
Tcmid
15293
Pub Chem
627757
Tcmbank
TCMBANKIN043581
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H15N3O2/c1-23-18(22)12-8-11(9-19-10-12)16-17-14(6-7-20-16)13-4-2-3-5-15(13)21-17/h2-5,8-10,21H,6-7H2,1H3
Mol Wt
305.337
Smiles
COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34
Mol Log P
2.743
In Ch Ikey
SSKWOROVCMNLCS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15301.mol2
Reference
2178, 1521
Num Hdonors
1
Drug Likeness
0.74
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34
Canonical Smiles
COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34
Herb Alias Names
26238-84-6SSKWOROVCMNLCS-UHFFFAOYSA-NGLXC-25607methyl 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pyridine-3-carboxylateNicotinic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester3-Pyridinecarboxylic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl esterMethyl 5-(4,9-dihydro-3H-beta-carbolin-1-yl)nicotinate
Molecular Weight
305.3 g/mol
Molecular Formula
C18H15N3O2
Molecular Formula
C18H15N3O2
Num Rotatable Bonds
2