ITCMDBv1
IngredientID 16271

Daurinoline

C37H42N2O6

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Relationship Network

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16271
Core Entity Id
21255
Source Entity Count
1
Preferred Name
Daurinoline
Name En
Pubchem Id
12309092
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)O
Molecular Formula
C37H42N2O6
Molecular Weight
610.7510
Inchikey
APIHNXDZCYDPTF-FIRIVFDPSA-N
Inchi
InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(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)OC)O)OC)O
Cas Id
2831-75-6
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
Daurinoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Daurinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daurinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daurinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daurinoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daurinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蝙蝠葛根
Role
TCM_name
Source
TCMBank
Preferred
No
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-((4-(5-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-hydroxyphenoxy)phenyl)methyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2831-75-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2831-75-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSU74
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSU74
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030573557
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573557
Role
alias
Source
HERB_v2
Preferred
No
Name
CAA83175
Role
alias
Source
HERB_v2
Preferred
No
Name
CAA83175
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52324
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52324
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7069
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7069
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2104
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2104
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

蝙蝠葛根BIAN FU GE GENAsiatic Moonseed Root(1R)-1-((4-(5-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-hydroxyphenoxy)phenyl)methyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol(1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol(1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol2831-75-6AC1NSU74AKOS030573557CAA83175DA-52324FS-7069HY-N2104

Cross References

Trusted external identifiers retained for this final record.

Cas
2831-75-6
Herb
HBIN022789
Tcmid
4687
Tcmsp
MOL012917
Sym Map
SMIT00325
Tcm Id
5145
Pub Chem
12309092
Tcmbank
TCMBANKIN039720
Etcm Ingredient
Daurinoline
Itcmdb Generated
ITX-INGREDIENT-4881316942BB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
Mol Wt
610.7510000000004
Cas Id
2831-75-6
Mol Log P
6.459300000000011
Version
v1,v2
In Ch Ikey
APIHNXDZCYDPTF-FIRIVFDPSA-N
Ob Score
2.4152.4151162.415116027
Suppress
0
Tcm Name
蝙蝠葛根
Tcm Name2
BIAN FU GE GEN
Mol2 Path
/TCM_database/2007_3d_all/04688.mol2
Reference
6
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)OC)O)OC)O
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)OC)O)OC)O
Herb Alias Names
2831-75-6(1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol(1R)-1-((4-(5-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-hydroxyphenoxy)phenyl)methyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol(1R)-1-{[4-(5-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}-2-HYDROXYPHENOXY)PHENYL]METHYL}-7-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-6-OLCAA83175HY-N2104AKOS030573557FS-7069DA-52324
Molecular Weight
610.300
Molecular Weight
610.74
Molecule Formula
C37H42N2O6
Molecular Formula
C37H42N2O6
Molecular Formula
C37H42N2O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.224