Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28055
- Core Entity Id
- 34369
- Source Entity Count
- 1
- Preferred Name
- N-trans-4-o-methylferuloyl3',4'-o-dimethyldopamine
- Name En
- Pubchem Id
- 1042026
- Smiles Canonical
- COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC
- Molecular Formula
- C21H25NO5
- Molecular Weight
- 371.4330
- Inchikey
- OZNUPWACHHUIKC-JXMROGBWSA-N
- Inchi
- InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+
- Isomeric Smiles
- COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.0931
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-trans-4-O-Methylferuloyl 3',4'-O-dimethyldopamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-trans-4-o-methylferuloyl3',4'-o-dimethyldopamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-trans-4-o-methylferuloyl3',4'-o-dimethyldopamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-trans-4-o-methylferuloyl3',4'-o-dimethyldopamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)acrylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)acrylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
121817-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
121817-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
69444-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
69444-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACW0M536VD
Role
alias
Source
HERB_v2
Preferred
No
Name
ACW0M536VD
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 4310
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 4310
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-3,4-DIMETHOXYCINNAMIC ACID AMIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-3,4-DIMETHOXYCINNAMIC ACID AMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubemamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubemamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Rubemamine
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Rubemamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-trans-4-O-Methylferuloyl 3',4'-O-dimethyldopamine(2E)-3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)acrylamide(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide121817-65-069444-90-2ACW0M536VDFEMA No. 4310N-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-3,4-DIMETHOXYCINNAMIC ACID AMIDERubemaminetrans-Rubemamine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037536
Tcmid
14437
Pub Chem
1042026
Tcmbank
TCMBANKIN018696
Etcm Ingredient
N-trans-4-O-Methylferuloyl 3',4'-O-dimethyldopamine
Itcmdb Generated
ITX-INGREDIENT-577118918B98
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+
Mol Wt
371.4330000000001
Smiles
COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC
Mol Log P
3.093100000000002
In Ch Ikey
OZNUPWACHHUIKC-JXMROGBWSA-N
Num Hdonors
1
Drug Likeness
0.686
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC
Herb Alias Names
Rubemaminetrans-Rubemamine121817-65-0FEMA No. 4310ACW0M536VDN-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-3,4-DIMETHOXYCINNAMIC ACID AMIDE(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamideN-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide69444-90-2(2E)-3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)acrylamide
Molecular Weight
371.170
Molecular Formula
C21H25NO5
Molecular Formula
C21H25NO5
Molecular Formula
C21H25NO5
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.211
Quantitative Estimate Of Drug Likeness（Qed）
0.686