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
- 16510
- Core Entity Id
- 21521
- Source Entity Count
- 1
- Preferred Name
- Dehydrostephalagine
- Name En
- Pubchem Id
- 183900
- Smiles Canonical
- CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
- Molecular Formula
- C19H17NO3
- Molecular Weight
- 307.3490
- Inchikey
- VQOWFNUMBHRHJU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO3/c1-20-8-7-13-15-14(20)9-11-5-3-4-6-12(11)16(15)18-19(17(13)21-2)23-10-22-18/h3-6,9H,7-8,10H2,1-2H3
- Isomeric Smiles
- CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 3.7226
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrostephalagine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydrostephalagine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dehydrostephalagine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107882-28-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
107882-28-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-7-methyl-6,7-dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-7-methyl-6,7-dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-4-methoxy-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-4-methoxy-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),12,14,16,18-heptaene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90910568
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90910568
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
107882-28-04-Methoxy-7-methyl-6,7-dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-4-methoxy-7-methyl-7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),12,14,16,18-heptaene7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaeneDTXSID90910568
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023082
Npass
NPC40254
Tcmid
4969
Pub Chem
183900
Tcmbank
TCMBANKIN046980
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H17NO3/c1-20-8-7-13-15-14(20)9-11-5-3-4-6-12(11)16(15)18-19(17(13)21-2)23-10-22-18/h3-6,9H,7-8,10H2,1-2H3
Mol Wt
307.3490000000001
Smiles
CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
Mol Log P
3.722600000000002
In Ch Ikey
VQOWFNUMBHRHJU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04970.mol2
Reference
5457
Num Hdonors
0
Drug Likeness
0.641
Num Hacceptors
4
Isomeric Smiles
CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
Canonical Smiles
CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
Herb Alias Names
107882-28-05H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-4-methoxy-7-methyl-7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),12,14,16,18-heptaene7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaeneDTXSID909105684-Methoxy-7-methyl-6,7-dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
Molecular Weight
307.3 g/mol
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Num Rotatable Bonds
1