ITCMDBv1
IngredientID 16264

Dauricine

C38H44N2O6

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 6Target: 3Links: 22
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16264
Core Entity Id
21247
Source Entity Count
1
Preferred Name
Dauricine
Name En
Pubchem Id
235244
Smiles Canonical
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Molecular Formula
C38H44N2O6
Molecular Weight
624.7780
Inchikey
AQASRZOCERRGBL-ROJLCIKYSA-N
Inchi
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/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)OC)O)OC)OC
Cas Id
524-17-4
Ob Score
Mol Logp
6.7623
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
10
Drug Likeness
0.2080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dauricine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dauricine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dauricine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dauricine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dauricine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-17-4
Role
alias
Source
HERB_v2
Preferred
No
Name
524-17-4
Role
alias
Source
TCMBank
Preferred
No
Name
524-17-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8QTO90G5W5
Role
alias
Source
HERB_v2
Preferred
No
Name
8QTO90G5W5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20217
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965146
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4331
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4331
Role
alias
Source
HERB_v2
Preferred
No
Name
DAURICINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DAURICINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 36413
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-36413
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL677474
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-8QTO90G5W5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8QTO90G5W5
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol524-17-48QTO90G5W5AC-20217AKOS015965146CHEBI:4331DAURICINE [MI]NSC 36413NSC-36413SCHEMBL677474UNII-8QTO90G5W5

Cross References

Trusted external identifiers retained for this final record.

Cas
524-17-4
Hit
C0621
Herb
HBIN022781
Npass
NPC268503
Tcmid
4684
Sym Map
SMIT01371
Tcm Id
127581275912760145331453416451223285148
Pub Chem
23524424721429441442754535812073400
Tcmbank
TCMBANKIN035440
Etcm Ingredient
Dauricine
Itcmdb Generated
ITX-INGREDIENT-B751F10E44B6

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
Mol Wt
624.7780000000004
Cas Id
524-17-4
Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Mol Log P
6.76230000000001
Version
v1,v2
In Ch Ikey
AQASRZOCERRGBL-ROJLCIKYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.208
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)OC)O)OC)OC
Molecule Weight
624.75
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Herb Alias Names
524-17-4NSC 36413UNII-8QTO90G5W58QTO90G5W5CHEBI:4331DAURICINE [MI]4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenolNSC-364134-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol
Molecular Weight
624.320
Molecular Weight
624.77
Molecule Formula
C21H25NO4|C38H44N2O6
Molecular Formula
C38H44N2O6
Molecular Formula
C38H44N2O6
Molecular Formula
C38H44N2O6
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.208