Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 13Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6217
- Core Entity Id
- 10092
- Source Entity Count
- 1
- Preferred Name
- 4'-methyl-n-methylcoclaurine
- Name En
- Pubchem Id
- 5319720
- Smiles Canonical
- CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC
- Molecular Formula
- C19H23NO2
- Molecular Weight
- 297.3980
- Inchikey
- HHYXHNSYWAYIPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H23NO2/c1-20-11-10-15-13-17(22-3)8-9-18(15)19(20)12-14-4-6-16(21-2)7-5-14/h4-9,13,19H,10-12H2,1-3H3
- Isomeric Smiles
- CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC
- Cas Id
- Ob Score
- 53.4330
- Mol Logp
- 3.4755
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-Methyl-N-Methylcoclaurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4'-Methyl-N-methylcoclaurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-Methyl-N-methylcoclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-methyl-n-methylcoclaurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-methyl-n-methylcoclaurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-methyl-N-methylcoclaurine
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYI1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolineAC1NSYI1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010704
Npass
NPC274392
Tcmid
14585
Tcmsp
MOL008628MOL009156
Sym Map
SMIT09883SMIT16674
Pub Chem
5319720
Tcmbank
TCMBANKIN029235
Etcm Ingredient
4'-Methyl-N-methylcoclaurine
Itcmdb Generated
ITX-INGREDIENT-56F059183BB7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H23NO2/c1-20-11-10-15-13-17(22-3)8-9-18(15)19(20)12-14-4-6-16(21-2)7-5-14/h4-9,13,19H,10-12H2,1-3H3
Mol Wt
297.398
Smiles
CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC
Mol Log P
3.475500000000002
Version
v1,v2
In Ch Ikey
HHYXHNSYWAYIPS-UHFFFAOYSA-N
Ob Score
53.43353.43305453.43305434
Suppress
1
Num Hdonors
0
Drug Likeness
0.862
Num Hacceptors
3
Isomeric Smiles
CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC
Molecule Weight
297.43
Canonical Smiles
CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC
Molecular Weight
297.170
Molecular Weight
297.43
Molecular Formula
C19H23NO2
Molecular Formula
C19H23NO2
Num Rotatable Bonds
4
Link Ingredient Id
9883.0
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.862