Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 21Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27541
- Core Entity Id
- 33797
- Source Entity Count
- 1
- Preferred Name
- N-formylanonaine
- Name En
- Pubchem Id
- 158516
- Smiles Canonical
- C1CN(C2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O
- Molecular Formula
- C18H15NO3
- Molecular Weight
- 293.3220
- Inchikey
- UNKDZOMBELOPQZ-CQSZACIVSA-N
- Inchi
- InChI=1S/C18H15NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,8-9,14H,5-7,10H2/t14-/m1/s1
- Isomeric Smiles
- C1CN([C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.6940
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-N-formylanonaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-formylanonaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-formylanonaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-formylanonaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-N-Formylanonaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-N-Formylanonaine
Role
alias
Source
HERB_v2
Preferred
No
Name
(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7a,8-Tetrahydro-2H,7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-7-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7a,8-Tetrahydro-2H,7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-7-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
83459-45-4
Role
alias
Source
HERB_v2
Preferred
No
Name
83459-45-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50322068
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50322068
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1170090
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1170090
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901003446
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901003446
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-N-formylanonaine(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carbaldehyde5,6,7a,8-Tetrahydro-2H,7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-7-carbaldehyde7H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)-83459-45-4BDBM50322068CHEMBL1170090DTXSID901003446
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036851
Npass
NPC168409
Tcmid
7893
Pub Chem
158516
Tcmbank
TCMBANKIN038182
Etcm Ingredient
(-)-N-formylanonaine
Itcmdb Generated
ITX-INGREDIENT-F5CF985206B3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H15NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,8-9,14H,5-7,10H2/t14-/m1/s1
Mol Wt
293.322
Smiles
C1CN(C2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O
Mol Log P
2.694000000000001
In Ch Ikey
UNKDZOMBELOPQZ-CQSZACIVSA-N
Mol2 Path
/TCM_database/2007_3d_all/07894.mol2
Reference
5381
Num Hdonors
0
Drug Likeness
0.759
Num Hacceptors
3
Isomeric Smiles
C1CN([C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O
Canonical Smiles
C1CN(C2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O
Herb Alias Names
83459-45-47H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)-CHEMBL1170090(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carbaldehyde(-)-N-FormylanonaineDTXSID901003446BDBM503220685,6,7a,8-Tetrahydro-2H,7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-7-carbaldehyde
Molecular Weight
293.110
Molecular Weight
293.3 g/mol
Molecular Formula
C18H15NO3
Molecular Formula
C18H15NO3
Molecular Formula
C18H15NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.759