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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56662
- Core Entity Id
- 99673
- Source Entity Count
- 1
- Preferred Name
- Bulbocapnine
- Name En
- Pubchem Id
- 23928169
- Smiles Canonical
- COc1ccc2c(c1O)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
- Molecular Formula
- C19H19NO4
- Molecular Weight
- 325.3580
- Inchikey
- LODGIKWNLDQZBM-GFCCVEGCSA-N
- Inchi
- InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1090
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 51.1600
- Molecular Volume
- 258.2700
- Alogp
- 3.1090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bulbocapnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bulbocapnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bulbocapnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山延胡索;美丽海罂粟;菊花黄连;药用球果紫堇;凹陷紫堇;黄海罂粟;马长里紫堇;高加索紫堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA TIAN WU;GAO JIA SUO ZI JIN;SHAN YAN HU SUO;MA CHANG LI ZI JIN;MEI LI HAI YING SUJU HUA HUANG LIAN;YAO YONG QIU GUO ZI JIN;AO XIAN ZI JIN;HUANG HAI YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Decumbent Corydalis;BuIbous CorydaIis;Caucasian CorydaIis*;Bird-in-a-bush;Yellowflower Corydalis;BeautifuI Hornpoppy*;Marschall Corydalis *;Beautiful Hornpoppy*;Yellowflower Corydalis ;Medicinal Fumaria;Yellow Hornpoppy*;Bulbous Corydalis;Yel low Hornpoppy*;Marschall Corydalis *
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山延胡索;美丽海罂粟;菊花黄连;药用球果紫堇;凹陷紫堇;黄海罂粟;马长里紫堇;高加索紫堇XIA TIAN WU;GAO JIA SUO ZI JIN;SHAN YAN HU SUO;MA CHANG LI ZI JIN;MEI LI HAI YING SUJU HUA HUANG LIAN;YAO YONG QIU GUO ZI JIN;AO XIAN ZI JIN;HUANG HAI YING SUDecumbent Corydalis;BuIbous CorydaIis;Caucasian CorydaIis*;Bird-in-a-bush;Yellowflower Corydalis;BeautifuI Hornpoppy*;Marschall Corydalis *;Beautiful Hornpoppy*;Yellowflower Corydalis ;Medicinal Fumaria;Yellow Hornpoppy*;Bulbous Corydalis;Yel low Hornpoppy*;Marschall Corydalis *
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN055275
Etcm Ingredient
Bulbocapnine
Itcmdb Generated
ITX-INGREDIENT-7BE88CA780DFITX-INGREDIENT-BAFD7E10DF38
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.82321
Jy
1.9026
Bic
0.764
Cic
0.69812
Phi
3.10629
Sic
0.84773
Log D
1.579
Sc 0
24
Sc 1
28
Sc 2
43
Type
Other ingredients
Alog P
3.109
Chi 0
16.4219
Chi 1
11.6859
Chi 2
10.9017
Pmi X
249.424
Energy
54.4
Sc 3 C
11
Sc 3 P
66
Smiles
c12c(OC([H])([H])O1)c([H])c3c([C@@]([H])(C([H])([H])c4c5c(c(OC([H])([H])[H])c([H])c4[H])O[H])N(C([H])([H])[H])C([H])([H])C3([H])[H])c25
Zagreb
142
Chi 3 C
1.70031
Chi 3 P
10.3716
Chi V 0
13.757
Chi V 1
8.23528
Chi V 2
6.65923
Kappa 1
16.1939
Kappa 2
6.02055
Kappa 3
2.33333
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.949
Chi 3 Ch
0
Dipole X
1.46659
Dipole Y
-1.85549
Dipole Z
0.28459
Iac Mean
1.48623
Is Chiral
0
Suppress
0
Tcm Name
山延胡索;美丽海罂粟;菊花黄连;药用球果紫堇;凹陷紫堇;黄海罂粟;马长里紫堇;高加索紫堇
Admet Bbb
0.001
Chi V 3 C
0.89993
Chi V 3 P
5.49867
Es Sum D O
0
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
63.9081
Jurs Rasa
0.83035
Jurs Rncg
0.1914
Jurs Rncs
4.84004
Jurs Rpcg
0.21797
Jurs Rpcs
10.4767
Jurs Rpsa
0.16964
Jurs Sasa
466.847
Jurs Tasa
387.65
Jurs Tpsa
79.1978
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
87.0943
Shadow Xz
43.0837
Shadow Yz
36.8488
Shadow Nu
2.82825
Tcm Name2
XIA TIAN WU;GAO JIA SUO ZI JIN;SHAN YAN HU SUO;MA CHANG LI ZI JIN;MEI LI HAI YING SUJU HUA HUANG LIAN;YAO YONG QIU GUO ZI JIN;AO XIAN ZI JIN;HUANG HAI YING SU
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1005.mol2
Reference
1, 6
Chi V 3 Ch
0
Dipole Mag
2.38217
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
10.811
Es Sum Ss O
16.784
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5719
Kappa 2 Am
5.11608
Kappa 3 Am
1.90991
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.701
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
3.737
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.387
Jurs Dpsa 1
-99.2445
Jurs Dpsa 3
45.0042
Jurs Fnsa 1
0.60629
Jurs Fnsa 2
-1.13283
Jurs Fnsa 3
-0.06697
Jurs Fpsa 1
0.3937
Jurs Fpsa 2
0.28649
Jurs Fpsa 3
0.02943
Jurs Pnsa 1
283.046
Jurs Pnsa 2
-528.855
Jurs Pnsa 3
-31.2626
Jurs Ppsa 1
183.801
Jurs Ppsa 3
13.7416
Jurs Wnsa 1
132.139
Jurs Wnsa 2
-246.895
Jurs Wnsa 3
-14.5949
Jurs Wpsa 1
85.8072
Jurs Wpsa 3
6.41522
Num Pi Bonds
0
Tcm Name En
Decumbent Corydalis;BuIbous CorydaIis;Caucasian CorydaIis*;Bird-in-a-bush;Yellowflower Corydalis;BeautifuI Hornpoppy*;Marschall Corydalis *;Beautiful Hornpoppy*;Yellowflower Corydalis ;Medicinal Fumaria;Yellow Hornpoppy*;Bulbous Corydalis;Yel low Hornpoppy*;Marschall Corydalis *
Admet Psa 2 D
50.958
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.106
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.304
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.109
Admet Ext Ppb
-0.550735
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
2
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 Fragments
1
Num Hydrogens
19
Num Ring Bonds
24
Organic Count
24
Rad Of Gyration
2.96591
Shadow Xyfrac
0.57973
Shadow Xzfrac
0.69402
Shadow Yzfrac
0.69371
Strain Energy
39.49
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
325.131
Molecular Sasa
507.525
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2503
Shadow Ylength
11.338
Shadow Zlength
4.68498
Admet Bbb Level
1
Molecular Savol
445.525
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.66223
Admet Solubility
-4.79
Minimized Energy
14.91
Molecular Weight
325.130
Molecular Volume
258.27
Molecular Weight
325.358
Molecule Formula
C19H19NO4
Num Macro Chains
0
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.954
Admet Ext Hepatotoxic
2.56327
Admet Unknown Alog P98
0
Molecular Surface Area
310.64
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
9.38219
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.426
Admet Ext Ppb Applicability#Mdpvalue
0.985069
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.06747
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00115
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.423237
Quantitative Estimate Of Drug Likeness（Qed）
0.874