Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 4Herb: 7Ingredient: 1Reference: 8Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13659
- Core Entity Id
- 18353
- Source Entity Count
- 1
- Preferred Name
- Cantharidin
- Name En
- Pubchem Id
- 5944
- Smiles Canonical
- CC12C3CCC(C1(C(=O)OC2=O)C)O3
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- DHZBEENLJMYSHQ-XCVPVQRUSA-N
- Inchi
- InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
- Isomeric Smiles
- C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3
- Cas Id
- 56-25-7
- Ob Score
- 51.2340
- Mol Logp
- 0.6436
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4210
- Polar Surface Area
- 52.6000
- Molecular Volume
- 155.7200
- Alogp
- 0.7170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cantharidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cantharidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cantharidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cantharidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,3R,6S)-1,2-Dimethyl-3,6-epoxycyclohexane-1,2-dicarboxylic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3aR,4S,7R,7aS)-rel-
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-05-00051 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
56-25-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-25-7
Role
alias
Source
HERB_v2
Preferred
No
Name
56-25-7
Role
alias
Source
TCMBank
Preferred
No
Name
7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, 2,3-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04021
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS014422
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000738
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0085302
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000670
Role
alias
Source
TCMBank
Preferred
No
Name
CAN
Role
alias
Source
TCMBank
Preferred
No
Name
CANTHARIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
CANTHARIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-56-25-7
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 635
Role
alias
Source
TCMBank
Preferred
No
Name
Cantaridina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantaridina
Role
alias
Source
HERB_v2
Preferred
No
Name
Cantharides camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Cantharides camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Cantharides camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantharidine
Role
alias
Source
TCMBank
Preferred
No
Name
Cantharidinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Cantharidinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantharone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantharone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cantharone
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 157
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-263-3
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 013101
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2181
Role
alias
Source
TCMBank
Preferred
No
Name
Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Hexahydro-3aalpha,7aalpha-dimethyl-4beta,7beta-epoxyisobenzofuran-1,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Kantaridin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kantaridin
Role
alias
Source
TCMBank
Preferred
No
Name
Kantaridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kantharidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kantharidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kantharidin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Kantharidin [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kantharidin [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-1
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016247-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_005413
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000301
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 61805
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000885
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T C555 A AO DVOVTJ C1 G1
Role
alias
Source
TCMBank
Preferred
No
Name
cantharidin
Role
alias
Source
TCMBank
Preferred
No
Name
exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,3R,6S)-1,2-Dimethyl-3,6-epoxycyclohexane-1,2-dicarboxylic anhydride1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3aR,4S,7R,7aS)-rel-5-19-05-00051 (Beilstein Handbook Reference)56-25-77-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, 2,3-dimethyl-AI3-04021AIDS014422BPBio1_000738BRN 0085302BSPBio_000670CANCANTHARIDINECAS-56-25-7CCRIS 635CantaridinaCantharides camphorCantharidinumCantharoneCaswell No. 157EINECS 200-263-3EPA Pesticide Chemical Code 013101HSDB 2181Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dioneHexahydro-3aalpha,7aalpha-dimethyl-4beta,7beta-epoxyisobenzofuran-1,3-dioneKantaridinKantharidinKantharidin [German]LS-1NCGC00016247-01NCI60_005413NCIMech_000301NSC 61805Prestwick3_000885WLN: T C555 A AO DVOVTJ C1 G1exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride
Cross References
Trusted external identifiers retained for this final record.
Cas
56-25-7
Hit
C0958
Herb
HBIN019611
Tcmid
3094
Tcmsp
MOL001858
Sym Map
SMIT04211
Tcm Id
103281032910330144881646516466164675930
Pub Chem
5944
Tcmbank
TCMBANKIN036805
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
2.11608
Jy
2.24119
Bic
0.70749
Cic
0.85714
Phi
1.2788
Sic
0.77487
Log D
0.717
Sc 0
14
Sc 1
16
Sc 2
28
Type
QC ingredients
Alog P
0.717
Chi 0
10.1378
Chi 1
6.50889
Chi 2
6.81008
In Ch I
InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
Mol Wt
196.202
Pmi X
71.6325
Cas Id
56-25-7
Energy
64.41
Sc 3 C
12
Sc 3 P
46
Smiles
CC12C3CCC(C1(C(=O)OC2=O)C)O3
Zagreb
88
37 Flag
37
Chi 3 C
1.77427
Chi 3 P
7.04399
Chi V 0
8.2019
Chi V 1
4.93174
Chi V 2
4.77239
C Count
10
Kappa 1
9.24218
Kappa 2
2.38775
Kappa 3
0.74858
Mol Log P
0.6435999999999998
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.402
Chi 3 Ch
0
Dipole X
0.07308
Dipole Y
-0.33903
Dipole Z
2.39138
Iac Mean
1.46048
In Ch Ikey
DHZBEENLJMYSHQ-XCVPVQRUSA-N
Is Chiral
0
Ob Score
51.23451.234204851.234205
Suppress
0
Admet Bbb
-0.763
Chi V 3 C
1.22168
Chi V 3 P
4.41979
Es Sum D O
23.319
Es Sum T N
0
E Adj Equ
194.017
E Adj Mag
325.212
Hba Count
4
Hbd Count
0
Iac Total
37.9726
Jurs Rasa
0.56498
Jurs Rncg
0.28995
Jurs Rncs
6.27569
Jurs Rpcg
0.30946
Jurs Rpcs
1.27064
Jurs Rpsa
0.43501
Jurs Sasa
317.2
Jurs Tasa
179.212
Jurs Tpsa
137.988
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
42.1723
Shadow Xz
32.9017
Shadow Yz
33.9654
Shadow Nu
1.18532
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/斑蟊/Mylabris phalerata/structure/Cantharidin.mol2
Chi V 3 Ch
0
Dipole Mag
2.4164
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
10.421
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.55885
Kappa 2 Am
2.09177
Kappa 3 Am
0.63503
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.811
Es Sum S Ch3
3.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.234
Jurs Dpsa 3
45.8694
Jurs Fnsa 1
0.90862
Jurs Fnsa 2
-1.16767
Jurs Fnsa 3
-0.13428
Jurs Fpsa 1
0.09137
Jurs Fpsa 2
0.08211
Jurs Fpsa 3
0.01033
Jurs Pnsa 1
288.217
Jurs Pnsa 2
-370.385
Jurs Pnsa 3
-42.5927
Jurs Ppsa 1
28.9831
Jurs Ppsa 3
3.27675
Jurs Wnsa 1
91.4225
Jurs Wnsa 2
-117.486
Jurs Wnsa 3
-13.5104
Jurs Wpsa 1
9.19345
Jurs Wpsa 3
1.03938
Num Pi Bonds
0
Admet Psa 2 D
52.461
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.72
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.257
Es Sum Sss Nh
0
Es Sum Ssss C
-1.487
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
0.717
Admet Ext Ppb
-3.4125
Drug Likeness
0.421
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
14
Rad Of Gyration
1.76943
Shadow Xyfrac
0.6689
Shadow Xzfrac
0.5986
Shadow Yzfrac
0.63857
Strain Energy
15.61
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
196.074
Molecular Sasa
315.863
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.07154
Shadow Ylength
7.81102
Shadow Zlength
6.80957
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3
Molecular Savol
275.691
Molecule Weight
196.22
Num Atom Classes
14
Num Bridge Bonds
8
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.26765
Admet Solubility
-2.396
Canonical Smiles
CC12C3CCC(C1(C(=O)OC2=O)C)O3
Herb Alias Names
56-25-7CantharoneCANTHARIDINEKantaridinKantharidinCantharides camphorCantaridinaCantharidinumKantharidin [German]
Minimized Energy
48.8
Molecular Volume
155.72
Molecular Weight
196.2
Molecule Formula
C10H12O4
Num Macro Chains
0
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.256
Admet Ext Hepatotoxic
-3.82483
Admet Unknown Alog P98
0
Molecular Surface Area
186.65
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
9.71734
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2719
Admet Ext Ppb Applicability#Mdpvalue
0.955433
Molecular Fractional Polar Surface Area
0.281
Admet Ext Hepatotoxic Applicability#Md
8.20859
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.077472
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.822536