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Herb: 8Ingredient: 1Target: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9695
- Core Entity Id
- 13943
- Source Entity Count
- 1
- Preferred Name
- Adlumine
- Name En
- Pubchem Id
- 442155
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
- Molecular Formula
- C21H21NO6
- Molecular Weight
- 383.4000
- Inchikey
- SZDGAZFTAUFFQH-OALUTQOASA-N
- Inchi
- InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8732
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7550
- Polar Surface Area
- 66.4600
- Molecular Volume
- 302.5200
- Alogp
- 3.0280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adlumine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adlumine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adlumine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adlumine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
adlumine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Adlumine
Role
alias
Source
HERB_v2
Preferred
No
Name
524-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Adlumine DL-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Adlumine DL-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adlumine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Adlumine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adlumine, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Adlumine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Adlumine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylcorledine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylcorledine
Role
alias
Source
HERB_v2
Preferred
No
Name
adlumine
Role
alias
Source
TCMBank
Preferred
No
Name
carlumine
Role
alias
Source
TCMBank
Preferred
No
Name
Corlumine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
corlumine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
485-51-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)furo[3,4-e][1,3]benzodioxol-8(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80964075
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC32983
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_526567
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL673295
Role
alias
Source
itcmdb_public
Preferred
No
Name
SZDGAZFTAUFFQH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
[R,(-)]-6-[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
苍白紫堇;玫瑰红堇;蛇果黄堇;斯考勒紫堇;条裂黄堇;夏天无;蕈状山缘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG BAI ZI JIN; MEI GUI HONG JIN; SHE GUO HUANG JIN; SI KAO LE ZI JIN; TIAO LIE HUANG JIN;XIA TIAN WU; XUN ZHUANG SHAN YUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pale Corydalis; Rose Corydalis; Snakefruit Corydalis; Scouler Corydalis* ; Linearsegmented Corydalis; Decumbent Corydalis; Climbing Fumitory
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
谢氏紫堇;北紫堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE SHI ZI JIN;BEI ZI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sewerzow Corydalis* ;Siberian Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Adlumine524-46-9Adlumine DL-form [MI]Adlumine [MI]Adlumine, (+)-D-AdlumineO-MethylcorledinecarlumineCorlumine485-51-86-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)furo[3,4-e][1,3]benzodioxol-8(6H)-one6-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-oneDTXSID80964075NSC32983Oprea1_526567SCHEMBL673295SZDGAZFTAUFFQH-UHFFFAOYSA-N[R,(-)]-6-[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one苍白紫堇;玫瑰红堇;蛇果黄堇;斯考勒紫堇;条裂黄堇;夏天无;蕈状山缘草CANG BAI ZI JIN; MEI GUI HONG JIN; SHE GUO HUANG JIN; SI KAO LE ZI JIN; TIAO LIE HUANG JIN;XIA TIAN WU; XUN ZHUANG SHAN YUAN CAOPale Corydalis; Rose Corydalis; Snakefruit Corydalis; Scouler Corydalis* ; Linearsegmented Corydalis; Decumbent Corydalis; Climbing Fumitory谢氏紫堇;北紫堇XIE SHI ZI JIN;BEI ZI JINSewerzow Corydalis* ;Siberian Corydalis
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014726HBIN019747HBIN021477
Npass
NPC46744NPC116895
Tcmid
643245504058
Sym Map
SMIT14180SMIT18649
Tcm Id
2098124396714419809198102218354935887
Pub Chem
442155531606972615
Tcmbank
TCMBANKIN020127TCMBANKIN061323TCMBANKIN028879TCMBANKIN052569TCMBANKIN055496
Etcm Ingredient
AdlumineCorlumine
Itcmdb Generated
ITX-INGREDIENT-0D7F285251F0ITX-INGREDIENT-C32E07F41B8BITX-INGREDIENT-15CB9A3E8B0CITX-INGREDIENT-AEA1C92175F9ITX-INGREDIENT-DF460E691CED
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.99467
Jx
1.56276
Jy
1.65491
Bic
0.75579
Cic
0.81267
Phi
4.31362
Sic
0.83095
Log D
2.896
Sc 0
28
Sc 1
32
Sc 2
48
Type
Other ingredients
Alog P
3.028
Chi 0
19.4135
Chi 1
13.6177
Chi 2
12.4142
In Ch I
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1
Mol Wt
383.4000000000002
Pmi X
195.761
Energy
87.44
Sc 3 C
12
Sc 3 P
72
Smiles
CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
Zagreb
160
Chi 3 C
1.90462
Chi 3 P
11.5684
Chi V 0
15.9821
Chi V 1
9.20555
Chi V 2
7.17093
Kappa 1
19.9336
Kappa 2
7.92187
Kappa 3
3.26003
Mol Log P
2.873200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.114
Chi 3 Ch
0
Dipole X
-0.48676
Dipole Y
-7.89645
Dipole Z
-1.55809
Iac Mean
1.53334
In Ch Ikey
SZDGAZFTAUFFQH-OALUTQOASA-N
Is Chiral
0
Suppress
0
Tcm Name
苍白紫堇;玫瑰红堇;蛇果黄堇;斯考勒紫堇;条裂黄堇;夏天无;蕈状山缘草
Admet Bbb
-0.251
Chi V 3 C
0.92585
Chi V 3 P
5.77566
Es Sum D O
12.699
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
0
Iac Total
75.1337
Jurs Rasa
0.74649
Jurs Rncg
0.14429
Jurs Rncs
1.54606
Jurs Rpcg
0.23735
Jurs Rpcs
2.00644
Jurs Rpsa
0.2535
Jurs Sasa
547.762
Jurs Tasa
408.904
Jurs Tpsa
138.858
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
96.7436
Shadow Xz
65.7361
Shadow Yz
40.699
Shadow Nu
2.50496
Tcm Name2
CANG BAI ZI JIN; MEI GUI HONG JIN; SHE GUO HUANG JIN; SI KAO LE ZI JIN; TIAO LIE HUANG JIN;XIA TIAN WU; XUN ZHUANG SHAN YUAN CAO
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/190.mol2
Reference
1, 5501
Chi V 3 Ch
0
Dipole Mag
8.06339
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
27.788
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.934
Kappa 2 Am
6.73477
Kappa 3 Am
2.66925
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.758
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.986
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.372
Es Sum S Ch3
5.3
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.214
Jurs Dpsa 1
-60.8453
Jurs Dpsa 3
63.3566
Jurs Fnsa 1
0.55553
Jurs Fnsa 2
-1.3344
Jurs Fnsa 3
-0.07994
Jurs Fpsa 1
0.44446
Jurs Fpsa 2
0.55518
Jurs Fpsa 3
0.03572
Jurs Pnsa 1
304.304
Jurs Pnsa 2
-730.933
Jurs Pnsa 3
-43.7874
Jurs Ppsa 1
243.458
Jurs Ppsa 3
19.5692
Jurs Wnsa 1
166.686
Jurs Wnsa 2
-400.377
Jurs Wnsa 3
-23.9851
Jurs Wpsa 1
133.357
Jurs Wpsa 3
10.7193
Num Pi Bonds
0
Tcm Name En
Pale Corydalis; Rose Corydalis; Snakefruit Corydalis; Scouler Corydalis* ; Linearsegmented Corydalis; Decumbent Corydalis; Climbing Fumitory
Admet Psa 2 D
65.303
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.852
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.563
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.028
Admet Ext Ppb
-1.38384
Drug Likeness
0.755
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
25
Organic Count
28
Rad Of Gyration
4.08841
Shadow Xyfrac
0.60444
Shadow Xzfrac
0.63898
Shadow Yzfrac
0.63696
Strain Energy
51.06
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
383.137
Molecular Sasa
571.731
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0531
Shadow Ylength
9.97028
Shadow Zlength
6.4085
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
Molecular Savol
502.252
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.79259
Admet Solubility
-4.955
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
Herb Alias Names
(+)-Adlumine(+-)-Adlumine524-46-9D-AdlumineO-MethylcorledineAdlumine [MI](+/-)-AdlumineAdlumine, (+)-Adlumine DL-form [MI]
Minimized Energy
36.38
Molecular Weight
383.140
Molecular Volume
302.52
Molecular Weight
383.4 g/mol
Molecule Formula
C21H21NO6
Num Macro Chains
0
Molecular Formula
C21H21NO6
Molecular Formula
C21H21NO6
Molecular Formula
C21H21NO6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
68.7692
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.293
Admet Ext Hepatotoxic
1.31204
Admet Unknown Alog P98
0
Molecular Surface Area
370.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
66.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
10.9042
Fda Maximum Daily Dose (Fdamdd)
0.886
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7572
Admet Ext Ppb Applicability#Mdpvalue
0.536883
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
10.864
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000048
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009467
Quantitative Estimate Of Drug Likeness（Qed）
0.755