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
- 7380
- Core Entity Id
- 11385
- Source Entity Count
- 1
- Preferred Name
- 6,7-seco-agroclavine
- Name En
- Pubchem Id
- 155090
- Smiles Canonical
- CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C
- Molecular Formula
- C16H20N2
- Molecular Weight
- 240.3500
- Inchikey
- NGJMPUDCQIYVMS-UKRRQHHQSA-N
- Inchi
- InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3/t13-,15-/m1/s1
- Isomeric Smiles
- CC(=C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3618
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-seco-agroclavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-seco-agroclavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-seco-agroclavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4R,5R)-N-methyl-5-(2-methylprop-1-enyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,5R)-N-methyl-5-(2-methylprop-1-enyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
68156-97-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68156-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:226996
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:226996
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70218332
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70218332
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,5R)-N-methyl-5-(2-methylprop-1-enyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine68156-97-8Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-CHEBI:226996DTXSID70218332
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012101
Tcmid
19590
Pub Chem
155090
Tcmbank
TCMBANKIN048856
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3/t13-,15-/m1/s1
Mol Wt
240.35
Smiles
CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C
Mol Log P
3.361800000000001
In Ch Ikey
NGJMPUDCQIYVMS-UKRRQHHQSA-N
Mol2 Path
/TCM_database/2007_3d_all/19605.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.774
Num Hacceptors
1
Isomeric Smiles
CC(=C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C
Canonical Smiles
CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C
Herb Alias Names
Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-68156-97-8DTXSID70218332CHEBI:226996(4R,5R)-N-methyl-5-(2-methylprop-1-enyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
Molecular Weight
240.34 g/mol
Molecular Formula
C16H20N2
Molecular Formula
C16H20N2
Num Rotatable Bonds
2