Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 1Herb: 1Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3459
- Core Entity Id
- 7031
- Source Entity Count
- 1
- Preferred Name
- 3,4-methylenedioxymethamphetamine
- Name En
- Pubchem Id
- 1615
- Smiles Canonical
- CC(CC1=CC2=C(C=C1)OCO2)NC
- Molecular Formula
- C11H15NO2
- Molecular Weight
- 193.2460
- Inchikey
- SHXWCVYOXRDMCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
- Isomeric Smiles
- CC(CC1=CC2=C(C=C1)OCO2)NC
- Cas Id
- Ob Score
- Mol Logp
- 1.5657
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-methylenedioxymethamphetamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-methylenedioxymethamphetamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-methylenedioxymethamphetamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(RS)-3,4-(methylenedioxy)methamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(RS)-3,4-(methylenedioxy)methamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
42542-10-9
Role
alias
Source
HERB_v2
Preferred
No
Name
42542-10-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-(3,4-Methylenedioxy)methamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-(3,4-Methylenedioxy)methamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ecstasy
Role
alias
Source
HERB_v2
Preferred
No
Name
Ecstasy
Role
alias
Source
itcmdb_public
Preferred
No
Name
MDMA
Role
alias
Source
HERB_v2
Preferred
No
Name
MDMA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylenedioxymethamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylenedioxymethamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Midomafetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Midomafetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,alpha-Dimethyl-1,3-benzodioxole-5-ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,alpha-Dimethyl-1,3-benzodioxole-5-ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-METHYL-3,4-METHYLENEDIOXYAMPHETAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-METHYL-3,4-METHYLENEDIOXYAMPHETAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(RS)-3,4-(methylenedioxy)methamphetamine42542-10-9DL-(3,4-Methylenedioxy)methamphetamineEcstasyMDMAMethylenedioxymethamphetamineMidomafetamineN,alpha-Dimethyl-1,3-benzodioxole-5-ethanamineN-METHYL-3,4-METHYLENEDIOXYAMPHETAMINE
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007504
Tcmid
32623
Pub Chem
1615
Tcmbank
TCMBANKIN010847
Drug Bank
DB01454
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
Mol Wt
193.246
Smiles
CC(CC1=CC2=C(C=C1)OCO2)NC
Mol Log P
1.5657
In Ch Ikey
SHXWCVYOXRDMCX-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.79
Num Hacceptors
3
Isomeric Smiles
CC(CC1=CC2=C(C=C1)OCO2)NC
Canonical Smiles
CC(CC1=CC2=C(C=C1)OCO2)NC
Herb Alias Names
MDMAEcstasyMidomafetamine42542-10-9MethylenedioxymethamphetamineDL-(3,4-Methylenedioxy)methamphetamineN-METHYL-3,4-METHYLENEDIOXYAMPHETAMINE(RS)-3,4-(methylenedioxy)methamphetamineN,alpha-Dimethyl-1,3-benzodioxole-5-ethanamine
Molecular Weight
193.24 g/mol
Molecular Formula
C11H15NO2
Molecular Formula
C11H15NO2
Num Rotatable Bonds
3