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
- 26447
- Core Entity Id
- 32585
- Source Entity Count
- 1
- Preferred Name
- Micromeline
- Name En
- Pubchem Id
- 5278450
- Smiles Canonical
- CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C
- Molecular Formula
- C18H17NO2
- Molecular Weight
- 279.3390
- Inchikey
- GCNGRDPCOLMSIC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H17NO2/c1-11(2)3-5-13-17(21)8-7-16-18(13)14-9-12(10-20)4-6-15(14)19-16/h3-4,6-10,19,21H,5H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3479
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micromeline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Micromeline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
micromeline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
864532-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
864532-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde, 6-hydroxy-5-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde, 6-hydroxy-5-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2260659
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2260659
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-hydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde864532-46-79H-Carbazole-3-carboxaldehyde, 6-hydroxy-5-(3-methyl-2-butenyl)-CHEMBL2260659
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035511
Npass
NPC9894
Tcmid
14832
Pub Chem
5278450
Tcmbank
TCMBANKIN041654
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H17NO2/c1-11(2)3-5-13-17(21)8-7-16-18(13)14-9-12(10-20)4-6-15(14)19-16/h3-4,6-10,19,21H,5H2,1-2H3
Mol Wt
279.339
Smiles
CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C
Mol Log P
4.347900000000003
In Ch Ikey
GCNGRDPCOLMSIC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14840.mol2
Reference
5072
Num Hdonors
2
Drug Likeness
0.553
Num Hacceptors
2
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C
Herb Alias Names
6-hydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehydeCHEMBL22606599H-Carbazole-3-carboxaldehyde, 6-hydroxy-5-(3-methyl-2-butenyl)-864532-46-7
Molecular Weight
279.3 g/mol
Molecular Formula
C18H17NO2
Molecular Formula
C18H17NO2
Num Rotatable Bonds
3