Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56081
- Core Entity Id
- 99092
- Source Entity Count
- 1
- Preferred Name
- Heraclenin
- Name En
- Pubchem Id
- 458010
- Smiles Canonical
- CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2790
- Inchikey
- CTJZWFCPUDPLME-LLVKDONJSA-N
- Inchi
- InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 43.5973
- Mol Logp
- 2.4850
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 61.2000
- Molecular Volume
- 217.4600
- Alogp
- 2.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heraclenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heraclenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heraclenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
光荣英语;奥帕草;枸橘核;北方当归;灰白独活;栓翅芹;印度九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG RONG YIN YU;AO PA CAO;GOU JU HE;YIN DU JIU LI XIANG;HUI BAI DU HUO;SHUAN CHI QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laureate Skimmia*;Trifoliate-orange Seed;Northern Angelica*;Indian Common Jasminorange;Canescent Cowparsnip*;Common Prangos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
isooxypeucedanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Prangenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
光荣英语;奥帕草;枸橘核;北方当归;灰白独活;栓翅芹;印度九里香GUANG RONG YIN YU;AO PA CAO;GOU JU HE;YIN DU JIU LI XIANG;HUI BAI DU HUO;SHUAN CHI QINLaureate Skimmia*;Trifoliate-orange Seed;Northern Angelica*;Indian Common Jasminorange;Canescent Cowparsnip*;Common Prangosisooxypeucedanine白芷Angelica dahurica1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingPrangenin
Cross References
Trusted external identifiers retained for this final record.
Cas
2880-49-1
Tcmsp
MOL013430
Sym Map
SMIT24396SMIT14078
Tcmbank
TCMBANKIN054466TCMBANKIN020320
Etcm Ingredient
Heraclenin
Itcmdb Generated
ITX-INGREDIENT-1C5D7BA503D3ITX-INGREDIENT-3518F9CED6F2ITX-INGREDIENT-E5455C36FAEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1066
Jx
1.66719
Jy
1.77182
Bic
0.82891
Cic
0.28571
Phi
2.59634
Sic
0.93495
Log D
2.485
Sc 0
21
Sc 1
24
Sc 2
37
Type
Blood ingredients
Alog P
2.485
Chi 0
14.6125
Chi 1
10.0436
Chi 2
10.0635
Pmi X
203.787
Energy
98.49
Sc 3 C
11
Sc 3 P
48
Smiles
c1([H])c(c([H])c(C([H])=C([H])C(=O)O2)c2c3OC([H])([H])[C@@]4([H])OC4(C([H])([H])[H])C([H])([H])[H])c3oc1[H]
Zagreb
122
37 Flag
37
Chi 3 C
2.22507
Chi 3 P
8.09542
Chi V 0
11.7125
Chi V 1
6.79179
Chi V 2
5.73837
C Count
16
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.8125
N Count
0
O Count
5
P Count
0
Sc 3 Ch
1
S Count
0
Version
v2
Alog P Mr
74.728
Chi 3 Ch
0.20412
Dipole X
3.23497
Dipole Y
3.68295
Dipole Z
-1.18848
Iac Mean
1.44606
Is Chiral
0
Ob Score
43.59734075
Suppress
0
Tcm Name
光荣英语;奥帕草;枸橘核;北方当归;灰白独活;栓翅芹;印度九里香
Admet Bbb
-0.282
Chi V 3 C
1.1797
Chi V 3 P
3.70832
Es Sum D O
11.486
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
5
Hbd Count
0
Iac Total
50.6123
Jurs Rasa
0.73689
Jurs Rncg
0.21016
Jurs Rncs
6.21511
Jurs Rpcg
0.27962
Jurs Rpcs
2.63395
Jurs Rpsa
0.2631
Jurs Sasa
455.26
Jurs Tasa
335.48
Jurs Tpsa
119.78
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.5302
Shadow Xz
41.9977
Shadow Yz
32.3623
Shadow Nu
2.74781
Tcm Name2
GUANG RONG YIN YU;AO PA CAO;GOU JU HE;YIN DU JIU LI XIANG;HUI BAI DU HUO;SHUAN CHI QIN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3795.mol2
Reference
16447
Chi V 3 Ch
0.11785
Dipole Mag
5.04397
Es Sum Aa N
0
Es Sum Aa O
5.473
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.655
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7653
Kappa 2 Am
4.27119
Kappa 3 Am
2.19264
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.345
Es Sum Aa Nh
0
Es Sum Aaa C
1.484
Es Sum Aas C
1.661
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.114
Es Sum Dss C
-0.416
Es Sum S Ch3
4.013
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.123
Jurs Dpsa 3
51.6257
Jurs Fnsa 1
0.69123
Jurs Fnsa 2
-1.19756
Jurs Fnsa 3
-0.09029
Jurs Fpsa 1
0.30876
Jurs Fpsa 2
0.32081
Jurs Fpsa 3
0.02311
Jurs Pnsa 1
314.692
Jurs Pnsa 2
-545.199
Jurs Pnsa 3
-41.1036
Jurs Ppsa 1
140.568
Jurs Ppsa 3
10.5221
Jurs Wnsa 1
143.267
Jurs Wnsa 2
-248.207
Jurs Wnsa 3
-18.7128
Jurs Wpsa 1
63.9951
Jurs Wpsa 3
4.79026
Num Pi Bonds
0
Tcm Name En
Laureate Skimmia*;Trifoliate-orange Seed;Northern Angelica*;Indian Common Jasminorange;Canescent Cowparsnip*;Common Prangos
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
56.645
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.389
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.035
Es Sum Sss Nh
0
Es Sum Ssss C
-0.16
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.485
Admet Ext Ppb
-9.24524
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
18
Organic Count
21
Rad Of Gyration
3.25536
Shadow Xyfrac
0.60492
Shadow Xzfrac
0.68333
Shadow Yzfrac
0.685
Strain Energy
29.31
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
448.693
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9954
Shadow Ylength
9.98956
Shadow Zlength
4.72936
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Molecular Savol
397.938
Molecule Weight
286.3
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.378
Admet Solubility
-4.281
Minimized Energy
69.18
Molecular Weight
286.080
Molecular Volume
217.46
Molecular Weight
286.279
Molecule Formula
C16H14O5
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
78.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.838
Admet Ext Hepatotoxic
-2.16961
Admet Unknown Alog P98
0
Molecular Surface Area
276.78
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
13.0402
Fda Maximum Daily Dose (Fdamdd)
0.852
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8016
Admet Ext Ppb Applicability#Mdpvalue
0.004886
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.7928
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.547