IngredientID 31770

Reticulin

C19H23NO4

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Herb: 4Ingredient: 1Target: 3Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31770
Core Entity Id: 38501
Source Entity Count: 1
Preferred Name: Reticulin
Name En
Pubchem Id: 10233
Smiles Canonical: C(=N[H])(N([H])[C@@]1([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=N[H])N([H])[H])[C@]([H])(O[C@]([H])(O[C@@]2([H])C([H])([H])O[H])[C@]([H])([C@@]3([H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([ H])(O[H])[C@]([H])(C([H])([H])O[H])O3)[C@@]2(O[H])C([H])=O)[C@@]([H])(O[H])[C@]1([H])O[H])N([H])[H]
Molecular Formula: C19H23NO4
Molecular Weight: 329.3960
Inchikey: BHLYRWXGMIUIHG-UHFFFAOYSA-N
Inchi: InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3
Isomeric Smiles: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC
Cas Id
Ob Score: 3.2221
Mol Logp: 2.8867
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.9030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Reticulin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Reticulin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Reticulin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Reticulin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Reticulin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

d-reticuline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

鸦片;延胡索(元胡)

Role

TCM_name

Source

TCMBank

Preferred

Name

YA PIAN;YAN HU SUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Opium ;Yanhusuo

Role

TCM_name_en

Source

TCMBank

Preferred

Name

( inverted exclamation markA)-Reticuline

Role

alias

Source

itcmdb_public

Preferred

Name

( inverted exclamation markA)-Reticuline

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Reticuline

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(1S)-1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(R)-(-)-reticuline

Role

alias

Source

TCMBank

Preferred

Name

(R)-Reticuline (>80% ee)

Role

alias

Source

TCMBank

Preferred

Name

(R,S)-Reticuline

Role

alias

Source

HERB_v2

Preferred

Name

(R,S)-Reticuline

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-(+)-reticuline

Role

alias

Source

TCMBank

Preferred

Name

1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

1699-46-3

Role

alias

Source

itcmdb_public

Preferred

Name

1699-46-3

Role

alias

Source

HERB_v2

Preferred

Name

3968-19-2

Role

alias

Source

TCMBank

Preferred

Name

485-19-8

Role

alias

Source

TCMBank

Preferred

Name

AC1L99KR

Role

alias

Source

TCMBank

Preferred

Name

AK552295

Role

alias

Source

TCMBank

Preferred

Name

AKOS030242061

Role

alias

Source

TCMBank

Preferred

Name

C02105

Role

alias

Source

TCMBank

Preferred

Name

C05178

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16718

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17428

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:26533

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:26533

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL401501

Role

alias

Source

TCMBank

Preferred

Name

CTK1C2641

Role

alias

Source

TCMBank

Preferred

Name

Compound NP-025371

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-025371

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10862010

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10862010

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80331501

Role

alias

Source

TCMBank

Preferred

Name

FT-0699770

Role

alias

Source

TCMBank

Preferred

Name

L-Reticuline

Role

alias

Source

TCMBank

Preferred

Name

MFCD28556897

Role

alias

Source

TCMBank

Preferred

Name

NCGC00247617-01

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL147596

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL147596

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9587509

Role

alias

Source

TCMBank

Preferred

Name

ZINC901258

Role

alias

Source

TCMBank

Preferred

Name

reticulin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

d-reticuline鸦片;延胡索(元胡)YA PIAN;YAN HU SUOOpium ;Yanhusuo( inverted exclamation markA)-Reticuline(+)-Reticuline(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(1S)-1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol(1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(R)-(-)-reticuline(R)-Reticuline (>80% ee)(R,S)-Reticuline(S)-(+)-reticuline1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol1699-46-33968-19-2485-19-8AC1L99KRAK552295AKOS030242061C02105C05178CHEBI:16718CHEBI:17428CHEBI:26533CHEMBL401501CTK1C2641Compound NP-025371DTXSID10862010DTXSID80331501FT-0699770L-ReticulineMFCD28556897NCGC00247617-01SCHEMBL147596SCHEMBL9587509ZINC901258

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024491HBIN042127HBIN042128

Npass

NPC116392

Tcmid

1863918640

Sym Map

SMIT17435SMIT17436

Tcm Id

1131206352063620637

Pub Chem

10233

Tcmbank

TCMBANKIN057085TCMBANKIN061324

Etcm Ingredient

Reticulin

Itcmdb Generated

ITX-INGREDIENT-18E8A6008B45ITX-INGREDIENT-80D3799D903E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3

Mol Wt

329.396

Smiles

C(=N[H])(N([H])[C@@]1([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=N[H])N([H])[H])[C@]([H])(O[C@]([H])(O[C@@]2([H])C([H])([H])O[H])[C@]([H])([C@@]3([H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([ H])(O[H])[C@]([H])(C([H])([H])O[H])O3)[C@@]2(O[H])C([H])=O)[C@@]([H])(O[H])[C@]1([H])O[H])N([H])[H]CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC

Mol Log P

2.886700000000003

Version

v1,v2

In Ch Ikey

BHLYRWXGMIUIHG-UHFFFAOYSA-N

Ob Score

3.22207

Suppress

Tcm Name

鸦片;延胡索(元胡)

Tcm Name2

YA PIAN;YAN HU SUO

Mol2 Path

/TCM_database/2003_3d_all/7296.mol2

Reference

Num Hdonors

Tcm Name En

Opium ;Yanhusuo

Drug Likeness

0.903

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC

Canonical Smiles

CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC

Herb Alias Names

1699-46-31-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol( inverted exclamation markA)-Reticuline(R,S)-ReticulineCHEBI:26533Compound NP-025371SCHEMBL147596DTXSID10862010

Molecular Weight

581.270

Molecular Weight

329.4 g/mol

Molecular Formula

C21H39N7O12

Molecular Formula

C19H23NO4C21H39N7O12

Molecular Formula

C19H23NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.068