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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13687
- Core Entity Id
- 18384
- Source Entity Count
- 1
- Preferred Name
- Capaurine
- Name En
- Pubchem Id
- 94149
- Smiles Canonical
- COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
- Molecular Formula
- C21H25NO5
- Molecular Weight
- 371.4330
- Inchikey
- GSPIMPLJQOCBFY-HNNXBMFYSA-N
- Inchi
- InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
- Cas Id
- 478-14-8
- Ob Score
- 62.9140
- Mol Logp
- 3.0821
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8910
- Polar Surface Area
- 60.3900
- Molecular Volume
- 310.7500
- Alogp
- 3.3570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capaurine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Capaurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capaurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capaurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Capaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Capaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
478-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
478-14-8
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Dibenzo(a,g)quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
C09371
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3366
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3366
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 404532
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 404532
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 404532
Role
alias
Source
itcmdb_public
Preferred
No
Name
capaurine
Role
alias
Source
TCMBank
Preferred
No
Name
l-Capaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Capaurine
Role
alias
Source
TCMBank
Preferred
No
Name
l-Capaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capauridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
capauridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(.+-.)-Capaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy- (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BERBIN-1-OL, 2,3,9,10-TETRAMETHOXY-, DL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capauridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capaurine, (+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Capaurine, dl-
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002920137
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 132059
Role
alias
Source
itcmdb_public
Preferred
No
Name
蒙大拿紫堇; 金黄堇; 小花紫堇; 细深山紫堇; 菊花黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG DA NA ZI JIN; JIN HUANG JIN; XIAO HUA ZI JIN; XI SHEN SHAN ZI JIN; JU HUA HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montana Corydalis*; Golden Corydalis; Micranthine Corydalis* ; Tenuous Corydalis*; Yellowflower Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Capaurine(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy- (8CI)13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-2,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol478-14-86H-Dibenzo(a,g)quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)- (9CI)C09371CHEBI:3366NSC 404532l-CapaurineCapauridine(.+-.)-Capaurine13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy- (8CI)478-15-9BERBIN-1-OL, 2,3,9,10-TETRAMETHOXY-, DL-CapauridinCapaurine, (+-)-Capaurine, dl-MLS002920137NSC 132059蒙大拿紫堇; 金黄堇; 小花紫堇; 细深山紫堇; 菊花黄连MENG DA NA ZI JIN; JIN HUANG JIN; XIAO HUA ZI JIN; XI SHEN SHAN ZI JIN; JU HUA HUANG LIANMontana Corydalis*; Golden Corydalis; Micranthine Corydalis* ; Tenuous Corydalis*; Yellowflower Corydalis
Cross References
Trusted external identifiers retained for this final record.
Cas
478-14-8
Herb
HBIN019640HBIN019638
Npass
NPC13916NPC204254
Tcmid
3114
Tcmsp
MOL004191
Sym Map
SMIT06153
Tcm Id
21940219415925219395926
Pub Chem
9414910165
Tcmbank
TCMBANKIN016798TCMBANKIN019240TCMBANKIN052565
Etcm Ingredient
Capauridine
Itcmdb Generated
ITX-INGREDIENT-6A2020C45A62ITX-INGREDIENT-1DE769DCB7A5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54174
Jx
1.74356
Jy
1.83322
Bic
0.68506
Cic
1.21314
Phi
5.02731
Sic
0.74486
Log D
3.357
Sc 0
27
Sc 1
30
Sc 2
44
Type
Other ingredients
Alog P
3.357
Chi 0
19.129
Chi 1
13.1213
Chi 2
11.3871
In Ch I
InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1
Mol Wt
371.433
Pmi X
168.704
Cas Id
478-14-8
Energy
78.89
Sc 3 C
11
Sc 3 P
66
Smiles
COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
Zagreb
148
Chi 3 C
1.68122
Chi 3 P
10.8565
Chi V 0
16.1652
Chi V 1
9.05936
Chi V 2
6.91262
Kappa 1
20.28
Kappa 2
8.39359
Kappa 3
3.43801
Mol Log P
3.082100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.048
Chi 3 Ch
0
Dipole X
1.0572
Dipole Y
-1.01806
Dipole Z
0.29073
Iac Mean
1.47073
In Ch Ikey
GSPIMPLJQOCBFY-HNNXBMFYSA-N
Is Chiral
0
Ob Score
62.91462.91439162.91439142
Suppress
0
Tcm Name
蒙大拿紫堇; 金黄堇; 小花紫堇; 细深山紫堇; 菊花黄连
Admet Bbb
-0.064
Chi V 3 C
0.86088
Chi V 3 P
5.73155
Es Sum D O
0
Es Sum T N
0
E Adj Equ
415.72
E Adj Mag
568.43
Hba Count
4
Hbd Count
1
Iac Total
76.4781
Jurs Rasa
0.85156
Jurs Rncg
0.15977
Jurs Rncs
3.76628
Jurs Rpcg
0.16552
Jurs Rpcs
1.11937
Jurs Rpsa
0.14843
Jurs Sasa
552.222
Jurs Tasa
470.252
Jurs Tpsa
81.9703
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
105.251
Shadow Xz
57.6027
Shadow Yz
31.8443
Shadow Nu
4.00084
Tcm Name2
MENG DA NA ZI JIN; JIN HUANG JIN; XIAO HUA ZI JIN; XI SHEN SHAN ZI JIN; JU HUA HUANG LIAN
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/1150.mol2
Reference
1, 6, 658
Chi V 3 Ch
0
Dipole Mag
1.4962
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
10.94
Es Sum Ss O
21.913
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5581
Kappa 2 Am
7.31419
Kappa 3 Am
2.89368
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.042
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.158
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
Es Sum S Ch3
6.482
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.387
Jurs Dpsa 1
112.458
Jurs Dpsa 3
47.218
Jurs Fnsa 1
0.39817
Jurs Fnsa 2
-0.89166
Jurs Fnsa 3
-0.0586
Jurs Fpsa 1
0.60182
Jurs Fpsa 2
0.49177
Jurs Fpsa 3
0.0269
Jurs Pnsa 1
219.882
Jurs Pnsa 2
-492.393
Jurs Pnsa 3
-32.3582
Jurs Ppsa 1
332.34
Jurs Ppsa 3
14.8597
Jurs Wnsa 1
121.424
Jurs Wnsa 2
-271.91
Jurs Wnsa 3
-17.8689
Jurs Wpsa 1
183.525
Jurs Wpsa 3
8.20587
Num Pi Bonds
0
Tcm Name En
Montana Corydalis*; Golden Corydalis; Micranthine Corydalis* ; Tenuous Corydalis*; Yellowflower Corydalis
Admet Psa 2 D
59.888
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.312
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.096
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
3.357
Admet Ext Ppb
-5.14686
Drug Likeness
0.891
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
4
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
6
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
21
Organic Count
27
Rad Of Gyration
3.1919
Shadow Xyfrac
0.63601
Shadow Xzfrac
0.76332
Shadow Yzfrac
0.76988
Strain Energy
47.69
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
371.173
Molecular Sasa
587.882
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3757
Shadow Ylength
9.52389
Shadow Zlength
4.34301
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
Molecular Savol
512.21
Molecule Weight
371.47
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.575577
Admet Solubility
-4.628
Canonical Smiles
COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
Herb Alias Names
(-)-Capaurinel-Capaurine478-14-8NSC 4045322,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-olCHEBI:336613aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-
Minimized Energy
31.2
Molecular Weight
371.170
Molecular Volume
310.75
Molecular Weight
371.43
Num Macro Chains
0
Molecular Formula
C21H25NO5
Molecular Formula
C21H25NO5
Molecular Formula
C21H25NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
71.4008
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.712
Admet Ext Hepatotoxic
-2.6146
Admet Unknown Alog P98
0
Molecular Surface Area
386.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
60.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
10.4472
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3222
Admet Ext Ppb Applicability#Mdpvalue
0.758107
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
9.21003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011953
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.354458
Quantitative Estimate Of Drug Likeness（Qed）
0.891