IngredientID 16265

Dauricinoline

C37H42N2O6

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Herb: 6Ingredient: 1Target: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16265
Core Entity Id: 21248
Source Entity Count: 1
Preferred Name: Dauricinoline
Name En
Pubchem Id: 71463990
Smiles Canonical: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC
Molecular Formula: C37H42N2O6
Molecular Weight: 610.7510
Inchikey: OMFKIOLXDGQKCF-FIRIVFDPSA-N
Inchi: InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-34(42-3)33(41)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC
Cas Id: 30984-80-6
Ob Score: 2.4150
Mol Logp: 6.4593
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 9
Drug Likeness: 0.2240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dauricinoline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Dauricinoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dauricinoline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dauricinoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dauricinoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dauricinoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

蝙蝠葛根

Role

TCM_name

Source

TCMBank

Preferred

Name

BIAN FU GE GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Asiatic Moonseed Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R)-1-{[3-(4-{[(1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-4-hydroxyphenyl]methyl}-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R)-1-{[3-(4-{[(1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-4-hydroxyphenyl]methyl}-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Role

alias

Source

TCMBank

Preferred

Name

1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Role

alias

Source

SymMap_v2

Preferred

Name

30984-80-6

Role

alias

Source

HERB_v2

Preferred

Name

30984-80-6

Role

alias

Source

itcmdb_public

Preferred

Name

6-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-, (1R)-

Role

alias

Source

itcmdb_public

Preferred

Name

6-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-, (1R)-

Role

alias

Source

HERB_v2

Preferred

Name

AC1NSU6Y

Role

alias

Source

TCMBank

Preferred

Name

AC1NSU6Y

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS016010604

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS016010604

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229094

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:229094

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30855823

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30855823

Role

alias

Source

HERB_v2

Preferred

Name

Q-100390

Role

alias

Source

HERB_v2

Preferred

Name

Q-100390

Role

alias

Source

itcmdb_public

Preferred

Name

6'-Dauricinoline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

6'-dauricinoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

蝙蝠葛根BIAN FU GE GENAsiatic Moonseed Root(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol(1R)-1-{[3-(4-{[(1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-4-hydroxyphenyl]methyl}-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol30984-80-66-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-, (1R)-AC1NSU6YAKOS016010604CHEBI:229094DTXSID30855823Q-1003906'-Dauricinoline

Cross References

Trusted external identifiers retained for this final record.

Cas

30984-80-6

Herb

HBIN022783HBIN012299

Tcmid

4685

Tcmsp

MOL012914MOL012902

Sym Map

SMIT00324SMIT13626

Tcm Id

5147

Pub Chem

71463990124511593

Tcmbank

TCMBANKIN048167TCMBANKIN035385

Etcm Ingredient

Dauricinoline6'-dauricinoline

Itcmdb Generated

ITX-INGREDIENT-DE6A5A3AF337ITX-INGREDIENT-AF42A264E07D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-34(42-3)33(41)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

Mol Wt

610.7510000000003

Cas Id

30984-80-6

Mol Log P

6.459300000000011

Version

v1,v2

In Ch Ikey

OMFKIOLXDGQKCF-FIRIVFDPSA-N

Ob Score

2.4152.4151162.415116027

Suppress

Tcm Name

蝙蝠葛根

Tcm Name2

BIAN FU GE GEN

Mol2 Path

/TCM_database/2007_3d_all/04686.mol2

Reference

Num Hdonors

Tcm Name En

Asiatic Moonseed Root

Drug Likeness

0.224

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC

Molecule Weight

610.81

Canonical Smiles

CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC

Herb Alias Names

30984-80-6(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol6-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-, (1R)-DTXSID30855823CHEBI:229094AKOS016010604Q-100390(1R)-1-{[3-(4-{[(1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-4-hydroxyphenyl]methyl}-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

Molecular Weight

610.300

Molecular Weight

610.74

Molecule Formula

C37H42N2O6

Molecular Formula

C37H42N2O6

Molecular Formula

C37H42N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.948

Quantitative Estimate Of Drug Likeness（Qed）

0.224