Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16504
- Core Entity Id
- 21514
- Source Entity Count
- 1
- Preferred Name
- Dehydroroemerine
- Name En
- Pubchem Id
- 161899
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
- Molecular Formula
- C18H15NO2
- Molecular Weight
- 277.3230
- Inchikey
- YUWBTKIVDAWQHK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
- Cas Id
- 36285-03-7
- Ob Score
- 15.2086
- Mol Logp
- 3.7140
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydroroemerine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydroroemerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroroemerine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroroemerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydroroemerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dehydroroemerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene
Role
alias
Source
HERB_v2
Preferred
No
Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
36285-03-7
Role
alias
Source
HERB_v2
Preferred
No
Name
36285-03-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6a,7-Didehydroaporheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6a,7-Didehydroaporheine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1171263
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1171263
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroaporheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroaporheine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroremerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroremerine
Role
alias
Source
HERB_v2
Preferred
No
Name
NM8T4WQ4VZ
Role
alias
Source
HERB_v2
Preferred
No
Name
NM8T4WQ4VZ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene36285-03-75H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-7-methyl-5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-7-methyl-6a,7-DidehydroaporheineCHEMBL1171263DehydroaporheineDehydroremerineNM8T4WQ4VZ
Cross References
Trusted external identifiers retained for this final record.
Cas
36285-03-7
Herb
HBIN023075
Npass
NPC249405
Tcmsp
MOL007212
Sym Map
SMIT08691
Tcm Id
5089
Pub Chem
161899
Tcmbank
TCMBANKIN004985
Etcm Ingredient
dehydroroemerine
Itcmdb Generated
ITX-INGREDIENT-DAD1E17BD8B5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
Mol Wt
277.323
Cas Id
36285-03-7
Smiles
CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Mol Log P
3.714000000000003
Version
v1,v2
In Ch Ikey
YUWBTKIVDAWQHK-UHFFFAOYSA-N
Ob Score
15.2086266915.20862715.209
Suppress
0
Num Hdonors
0
Drug Likeness
0.585
Num Hacceptors
3
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Molecule Weight
263.31
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Herb Alias Names
Dehydroaporheine36285-03-75H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-7-methyl-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaeneDehydroremerine5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-7-methyl-6a,7-DidehydroaporheineNM8T4WQ4VZCHEMBL1171263
Molecular Weight
277.110
Molecular Weight
277.32
Molecular Formula
C18H15NO2
Molecular Formula
C18H15NO2
Molecular Formula
C18H15NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.585