IngredientID 25327

Machiline

C17H19NO3

Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25327
Core Entity Id: 31344
Source Entity Count: 1
Preferred Name: Machiline
Name En
Pubchem Id: 160487
Smiles Canonical: COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Molecular Formula: C17H19NO3
Molecular Weight: 285.3430
Inchikey: LVVKXRQZSRUVPY-HNNXBMFYSA-N
Inchi: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3
Isomeric Smiles: COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Cas Id
Ob Score: 42.3506
Mol Logp: 2.5359
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.8110
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(S)-Coclaurine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Coclaurine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(S)-Coclaurine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(s)-coclaurine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(s)-coclaurine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Coclaurine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Coclaurine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Coclaurine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Coclaurine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Machiline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Machiline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Machiline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Machiline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

S-n-methy i isococlaurine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

S-n-methy i isococlaurine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

coclaurine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-1(R)-Coclaurine

Role

alias

Source

TCMBank

Preferred

Name

(+)-Coclaurine

Role

alias

Source

TCMBank

Preferred

Name

(-)-Coclaurine

Role

alias

Source

itcmdb_public

Preferred

Name

(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol

Role

alias

Source

TCMBank

Preferred

Name

(R)-Coclaurine

Role

alias

Source

TCMBank

Preferred

Name

(R,S)-Coclaurine

Role

alias

Source

itcmdb_public

Preferred

Name

(RS)-coclaurine

Role

alias

Source

HERB_v2

Preferred

Name

(S)-Coclaurine

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-Coclaurine

Role

alias

Source

HERB_v2

Preferred

Name

1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline

Role

alias

Source

itcmdb_public

Preferred

Name

1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline

Role

alias

Source

HERB_v2

Preferred

Name

1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

15548-30-8

Role

alias

Source

HERB_v2

Preferred

Name

15548-30-8

Role

alias

Source

itcmdb_public

Preferred

Name

2033-08-1

Role

alias

Source

itcmdb_public

Preferred

Name

2033-08-1

Role

alias

Source

HERB_v2

Preferred

Name

2196-60-3

Role

alias

Source

TCMBank

Preferred

Name

486-39-5

Role

alias

Source

itcmdb_public

Preferred

Name

486-39-5

Role

alias

Source

HERB_v2

Preferred

Name

6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

Role

alias

Source

TCMBank

Preferred

Name

6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

Role

alias

Source

HERB_v2

Preferred

Name

6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

Role

alias

Source

itcmdb_public

Preferred

Name

7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-, (R)-

Role

alias

Source

TCMBank

Preferred

Name

7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (1R)-

Role

alias

Source

TCMBank

Preferred

Name

AIDS226939

Role

alias

Source

TCMBank

Preferred

Name

C06349

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:15950

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15950

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:18417

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:18417

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:27482

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL446211

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL446211

Role

alias

Source

itcmdb_public

Preferred

Name

CW1576313Y

Role

alias

Source

itcmdb_public

Preferred

Name

CW1576313Y

Role

alias

Source

HERB_v2

Preferred

Name

Coclaurine

Role

alias

Source

HERB_v2

Preferred

Name

D-Coclaurine

Role

alias

Source

TCMBank

Preferred

Name

DL-Coclaurine

Role

alias

Source

itcmdb_public

Preferred

Name

DL-Coclaurine

Role

alias

Source

HERB_v2

Preferred

Name

MLS000574945

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000574945

Role

alias

Source

HERB_v2

Preferred

Name

Machiline

Role

alias

Source

itcmdb_public

Preferred

Name

Machiline

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(S)-CoclaurineCoclaurineS-n-methy i isococlaurine(+)-1(R)-Coclaurine(+)-Coclaurine(-)-Coclaurine(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol(R)-Coclaurine(R,S)-Coclaurine(RS)-coclaurine1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol15548-30-82033-08-12196-60-3486-39-56-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-, (R)-7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (1R)-AIDS226939C06349CHEBI:15950CHEBI:18417CHEBI:27482CHEMBL446211CW1576313YD-CoclaurineDL-CoclaurineMLS000574945

Cross References

Trusted external identifiers retained for this final record.

Cas

2196-60-3486-39-5

Herb

HBIN021207HBIN022831HBIN034095HBIN043428HBIN044235

Npass

NPC133165NPC277669NPC76213

Tcmid

30796361993878

Tcmsp

MOL001522MOL007207

Sym Map

SMIT03925SMIT08686SMIT23046

Tcm Id

5140

Pub Chem

160487281691440989

Tcmbank

TCMBANKIN002612TCMBANKIN061550

Etcm Ingredient

Coclaurine

Itcmdb Generated

ITX-INGREDIENT-36FC12CBD989ITX-INGREDIENT-856BE5F88585

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsOther ingredients

In Ch I

InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

Mol Wt

285.343

Smiles

COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

Mol Log P

2.535900000000002

Version

v1,v2v2

In Ch Ikey

LVVKXRQZSRUVPY-HNNXBMFYSA-NLVVKXRQZSRUVPY-UHFFFAOYSA-N

Ob Score

42.3506421742.35179.64160479.6416043279.642

Suppress

Num Hdonors

Drug Likeness

0.811

Num Hacceptors

Isomeric Smiles

COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OCOC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O

Molecule Weight

285.37

Canonical Smiles

COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

Herb Alias Names

486-39-5(S)-Coclaurine(-)-Coclaurine(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-olCHEMBL446211CHEBI:15950CW1576313Y1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline

Molecular Weight

285.140

Molecular Weight

285.34 g/mol

Molecule Formula

C17H19NO3

Molecular Formula

C17H19NO3

Molecular Formula

C17H19NO3

Molecular Formula

C17H19NO3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.921

Quantitative Estimate Of Drug Likeness（Qed）

0.811