ITCMDBv1
IngredientID 16277

Daurisoline

C37H42N2O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Reference: 2Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16277
Core Entity Id
21261
Source Entity Count
1
Preferred Name
Daurisoline
Name En
Pubchem Id
51106
Smiles Canonical
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC
Molecular Formula
C37H42N2O6
Molecular Weight
610.7510
Inchikey
BURJAQFYNVMZDV-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)17-31-28-21-33(41)34(42-3)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)OC)O)O)OC)OC
Cas Id
70553-76-3
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
Daurisoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Daurisoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daurisoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daurisoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daurisoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daurisoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
BIAN FU GE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Moonseed Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R)-1-[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxy-benzyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-{[3-(4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}PHENOXY)-4-HYDROXYPHENYL]METHYL}-6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,R)-Daurisoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,R)-Daurisoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R-(R*,R*))-1,2,3,4-Tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol
Role
alias
Source
TCMBank
Preferred
No
Name
7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-1-((4-HYDROXY-3-(4-((1,2,3,4-TETRAHYDRO-6,7-
Role
alias
Source
TCMBank
Preferred
No
Name
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-
Role
alias
Source
TCMBank
Preferred
No
Name
70553-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
70553-76-3
Role
alias
Source
TCMBank
Preferred
No
Name
70553-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2216904
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2216904
Role
alias
Source
HERB_v2
Preferred
No
Name
D 610
Role
alias
Source
itcmdb_public
Preferred
No
Name
D 610
Role
alias
Source
TCMBank
Preferred
No
Name
D 610
Role
alias
Source
HERB_v2
Preferred
No
Name
Daruisoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daruisoline
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00221740
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00221740
Role
alias
Source
itcmdb_public
Preferred
No
Name
O(sup 7)-Demethyldauricine
Role
alias
Source
HERB_v2
Preferred
No
Name
O(sup 7)-Demethyldauricine
Role
alias
Source
TCMBank
Preferred
No
Name
O(sup 7)-Demethyldauricine
Role
alias
Source
itcmdb_public
Preferred
No
Name
daurisoline
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

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-hydroxy-benzyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(1R)-1-{[3-(4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}PHENOXY)-4-HYDROXYPHENYL]METHYL}-6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OL(R,R)-Daurisoline(R-(R*,R*))-1,2,3,4-Tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-1-((4-HYDROXY-3-(4-((1,2,3,4-TETRAHYDRO-6,7-7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-70553-76-3CHEMBL2216904D 610DaruisolineMFCD00221740O(sup 7)-Demethyldauricine

Cross References

Trusted external identifiers retained for this final record.

Cas
70553-76-3
Herb
HBIN022795
Npass
NPC240841
Tcmid
4692
Tcmsp
MOL012919
Sym Map
SMIT13639
Tcm Id
1276112762145351453618048196515144
Pub Chem
51106
Tcmbank
TCMBANKIN037306
Etcm Ingredient
Daurisoline
Itcmdb Generated
ITX-INGREDIENT-679B0BB90BE1

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)17-31-28-21-33(41)34(42-3)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
610.7510000000004
Cas Id
70553-76-3
Mol Log P
6.459300000000011
Version
v1,v2
In Ch Ikey
BURJAQFYNVMZDV-FIRIVFDPSA-N
Ob Score
2.4152.4151162.415116027
Suppress
0
Tcm Name2
BIAN FU GE GEN
Mol2 Path
/TCM_database/2007_3d_all/04693.mol2
Reference
661
Num Hdonors
2
Tcm Name En
Asiatic Moonseed Root
Drug Likeness
0.224
Num Hacceptors
8
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)OC)O)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)OC)O)O)OC)OC
Herb Alias Names
70553-76-3(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-olCHEMBL2216904(R,R)-DaurisolineO(sup 7)-DemethyldauricineDaruisolineD 610(1R)-1-{[3-(4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}PHENOXY)-4-HYDROXYPHENYL]METHYL}-6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OLMFCD00221740
Molecular Weight
610.300
Molecular Weight
610.74
Molecular Formula
C37H42N2O6
Molecular Formula
C37H42N2O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.224