Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13461
- Core Entity Id
- 18132
- Source Entity Count
- 1
- Preferred Name
- Calligonine
- Name En
- Pubchem Id
- 442025
- Smiles Canonical
- CC1C2=C(CCN1)C3=CC=CC=C3N2
- Molecular Formula
- C12H14N2
- Molecular Weight
- 186.2580
- Inchikey
- LPIJOZBIVDCQTE-MRVPVSSYSA-N
- Inchi
- InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1
- Isomeric Smiles
- C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2
- Cas Id
- Ob Score
- Mol Logp
- 2.3746
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calligonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calligonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calligonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
calligonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Tetrahydroharman
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Tetrahydroharman
Role
alias
Source
HERB_v2
Preferred
No
Name
2254-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2254-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C4Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C4Q
Role
alias
Source
HERB_v2
Preferred
No
Name
C09089
Role
alias
Source
HERB_v2
Preferred
No
Name
C09089
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3323
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3323
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elaeagnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elaeagnine
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC19735187
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC19735187
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eleagnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eleagnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4-Tetrahydroharmane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
2506-10-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
525-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Methtryptoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydroharman
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydroharmane
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-eleagnin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole(R)-(+)-Tetrahydroharman2254-36-6AC1L9C4QC09089CHEBI:3323ElaeagnineZINC19735187Eleagnine1,2,3,4-Tetrahydroharmane1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole2506-10-7525-40-6MethtryptolineTetrahydroharmanTetrahydroharmanedl-eleagnin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019391HBIN024968
Npass
NPC33153NPC325252
Tcmid
29776735
Tcm Id
22488
Pub Chem
44202591522
Tcmbank
TCMBANKIN014593TCMBANKIN029886
Etcm Ingredient
Calligonine
Itcmdb Generated
ITX-INGREDIENT-960CC5933277
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1
Mol Wt
186.258
Smiles
CC1C2=C(CCN1)C3=CC=CC=C3N2
Mol Log P
2.3746
In Ch Ikey
LPIJOZBIVDCQTE-MRVPVSSYSA-N
Num Hdonors
2
Drug Likeness
0.649
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2
Canonical Smiles
CC1C2=C(CCN1)C3=CC=CC=C3N2
Herb Alias Names
Elaeagnine(1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole2254-36-6C09089(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indoleAC1L9C4QZINC19735187(R)-(+)-TetrahydroharmanCHEBI:3323
Molecular Weight
200.130
Molecular Weight
186.25 g/mol
Molecular Formula
C13H16N2
Molecular Formula
C12H14N2
Molecular Formula
C12H14N2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.672