Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26585
- Core Entity Id
- 32738
- Source Entity Count
- 1
- Preferred Name
- Mukagolactone
- Name En
- Pubchem Id
- 5319912
- Smiles Canonical
- CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.2360
- Inchikey
- OWCTVBRRMYZRSU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3
- Isomeric Smiles
- CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
- Cas Id
- Ob Score
- Mol Logp
- 1.8368
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6210
- Polar Surface Area
- 43.3700
- Molecular Volume
- 173.5500
- Alogp
- 2.3110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mukagolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mukagolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mukagolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mukagolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
InChI=1/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H
Role
alias
Source
itcmdb_public
Preferred
No
Name
尾叶稀子蕨;稀子蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI YE XI ZI JUE;XI ZI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tail-leaf Monachosorum;Henry’s Monachosorum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
InChI=1/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H尾叶稀子蕨;稀子蕨WEI YE XI ZI JUE;XI ZI JUETail-leaf Monachosorum;Henry’s Monachosorum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035868
Npass
NPC16079
Tcmid
15018
Pub Chem
5319912
Tcmbank
TCMBANKIN024696TCMBANKIN053602
Etcm Ingredient
Mukagolactone
Itcmdb Generated
ITX-INGREDIENT-3D5163218635ITX-INGREDIENT-6008F1EAD7FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25
Jx
2.24153
Jy
2.30872
Bic
0.71846
Cic
0.75
Phi
1.97789
Sic
0.8125
Log D
2.311
Sc 0
16
Sc 1
18
Sc 2
27
Alog P
2.311
Chi 0
11.2841
Chi 1
7.68154
Chi 2
7.22277
In Ch I
InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3
Mol Wt
216.2359999999999
Pmi X
67.3627
Energy
36.66
Sc 3 C
7
Sc 3 P
39
Smiles
CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
Zagreb
90
Chi 3 C
1.21379
Chi 3 P
6.52934
Chi V 0
9.13052
Chi V 1
5.53905
Chi V 2
4.3709
Kappa 1
11.1111
Kappa 2
4.03292
Kappa 3
1.67521
Mol Log P
1.83682
Sc 3 Ch
0
Alog P Mr
59.603
Chi 3 Ch
0
Dipole X
0.78117
Dipole Y
0.0269
Dipole Z
0.21125
Iac Mean
1.38306
In Ch Ikey
OWCTVBRRMYZRSU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
尾叶稀子蕨;稀子蕨
Admet Bbb
-0.129
Chi V 3 C
0.56395
Chi V 3 P
3.49783
Es Sum D O
23.349
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
3
Hbd Count
0
Iac Total
38.7258
Jurs Rasa
0.68423
Jurs Rncg
0.29069
Jurs Rncs
6.22943
Jurs Rpcg
0.48288
Jurs Rpcs
4.31526
Jurs Rpsa
0.31576
Jurs Sasa
362.872
Jurs Tasa
248.289
Jurs Tpsa
114.583
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
60.8923
Shadow Xz
31.0049
Shadow Yz
24.3025
Shadow Nu
2.57106
Tcm Name2
WEI YE XI ZI JUE;XI ZI JUE
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6018.mol2
Reference
1505
Chi V 3 Ch
0
Dipole Mag
0.80968
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
5.022
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.72523
Kappa 2 Am
3.25404
Kappa 3 Am
1.28273
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.851
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.53
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.027
Es Sum S Ch3
1.943
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.295
Jurs Dpsa 3
41.4218
Jurs Fnsa 1
0.70846
Jurs Fnsa 2
-0.75981
Jurs Fnsa 3
-0.09406
Jurs Fpsa 1
0.29153
Jurs Fpsa 2
0.17687
Jurs Fpsa 3
0.02009
Jurs Pnsa 1
257.083
Jurs Pnsa 2
-275.71
Jurs Pnsa 3
-34.1314
Jurs Ppsa 1
105.788
Jurs Ppsa 3
7.29031
Jurs Wnsa 1
93.2881
Jurs Wnsa 2
-100.047
Jurs Wnsa 3
-12.3853
Jurs Wpsa 1
38.3876
Jurs Wpsa 3
2.64544
Num Pi Bonds
0
Tcm Name En
Tail-leaf Monachosorum;Henry’s Monachosorum
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.496
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.311
Admet Ext Ppb
1.70277
Drug Likeness
0.621
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.3783
Shadow Xyfrac
0.72326
Shadow Xzfrac
0.75091
Shadow Yzfrac
0.74216
Strain Energy
21.33
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
216.079
Molecular Sasa
384.353
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3033
Shadow Ylength
8.17127
Shadow Zlength
4.0074
Admet Bbb Level
2
Isomeric Smiles
CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
Molecular Savol
339.344
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.18397
Admet Solubility
-3.76
Canonical Smiles
CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
Herb Alias Names
InChI=1/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H
Minimized Energy
15.33
Molecular Weight
216.080
Molecular Volume
173.55
Molecular Weight
216.23 g/mol
Num Macro Chains
0
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.804
Admet Ext Hepatotoxic
-4.20459
Admet Unknown Alog P98
0
Molecular Surface Area
208.67
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
12.1956
Fda Maximum Daily Dose (Fdamdd)
0.857
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.908
Admet Ext Ppb Applicability#Mdpvalue
0.059855
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
12.1031
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000106
Quantitative Estimate Of Drug Likeness（Qed）
0.621