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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35180
- Core Entity Id
- 42289
- Source Entity Count
- 1
- Preferred Name
- Thiarubrine a
- Name En
- Pubchem Id
- 72386
- Smiles Canonical
- C=CC#CC#CC1=CC=C(C#CC)SS1
- Molecular Formula
- C13H8S2
- Molecular Weight
- 228.3410
- Inchikey
- XZHCLKKXXPKULI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3
- Isomeric Smiles
- CC#CC1=CC=C(SS1)C#CC#CC=C
- Cas Id
- 63543-09-9
- Ob Score
- 71.0248
- Mol Logp
- 3.3653
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4600
- Polar Surface Area
- 50.6000
- Molecular Volume
- 180.7600
- Alogp
- 4.3430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thiarubrine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thiarubrine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thiarubrine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thiarubrine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
豚草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUN CAO; family Compositae spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ragweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-Methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-Methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine
Role
alias
Source
HERB_v2
Preferred
No
Name
63543-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
63543-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DVV5W0EG1Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
DVV5W0EG1Z
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiarubrin(e) A
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiarubrin(e) A
Role
alias
Source
itcmdb_public
Preferred
No
Name
thiarubrin a
Role
alias
Source
itcmdb_public
Preferred
No
Name
thiarubrin a
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-1,2-dithiine
Role
alias
Source
TCMBank
Preferred
No
Name
3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2HZ7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q28JD
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-004961
Role
alias
Source
TCMBank
Preferred
No
Name
C08461
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9538
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F4401
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80212947
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1653142
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-DVV5W0EG1Z
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
豚草TUN CAO; family Compositae sppCommon Ragweed1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-1-(2-Methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-diene3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine63543-09-9DVV5W0EG1ZThiarubrin(e) Athiarubrin a3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-1,2-dithiine3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiineAC1L2HZ7AC1Q28JDAIDS-004961C08461CHEBI:9538CTK2F4401DTXSID80212947SCHEMBL1653142UNII-DVV5W0EG1Z
Cross References
Trusted external identifiers retained for this final record.
Cas
63543-09-9
Herb
HBIN046302HBIN046301
Npass
NPC312416
Tcmid
2131232059
Tcmsp
MOL003173
Sym Map
SMIT05297SMIT19503
Pub Chem
72386
Tcmbank
TCMBANKIN057418TCMBANKIN058671
Itcmdb Generated
ITX-INGREDIENT-EA136EC1A0D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.97355
Jx
2.61809
Jy
2.67275
Bic
0.64854
Cic
0.93333
Phi
5.13184
Sic
0.7611
Log D
4.343
Sc 0
15
Sc 1
15
Sc 2
17
Alog P
4.343
Chi 0
10.9329
Chi 1
7.3637
Chi 2
5.52476
In Ch I
InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3
Mol Wt
228.341
Pmi X
26.1925
Cas Id
63543-09-9
Energy
46.07
Sc 3 C
2
Sc 3 P
19
Smiles
S1C(C#CC([H])([H])[H])=C([H])C([H])=C(C#CC#CC([H])=C([H])[H])S1
Zagreb
64
Chi 3 C
0.40824
Chi 3 P
4.12917
Chi V 0
9.88864
Chi V 1
6.33235
Chi V 2
4.53994
Kappa 1
13.0667
Kappa 2
8.18685
Kappa 3
5.58448
Mol Log P
3.365300000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.219
Chi 3 Ch
0
Dipole X
0.77457
Dipole Y
-1.99322
Dipole Z
-0.00009
Iac Mean
1.30157
In Ch Ikey
XZHCLKKXXPKULI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
71.0247968271.025
Suppress
1
Tcm Name
豚草
Admet Bbb
1.188
Chi V 3 C
0.35355
Chi V 3 P
3.52402
Es Sum D O
0
Es Sum T N
0
E Adj Equ
137.838
E Adj Mag
172.974
Hba Count
0
Hbd Count
0
Iac Total
29.9362
Jurs Rasa
1
Jurs Rncg
0.18092
Jurs Rncs
4.7631
Jurs Rpcg
0.50376
Jurs Rpcs
2.79844
Jurs Rpsa
0
Jurs Sasa
479.86
Jurs Tasa
479.86
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
72.1597
Shadow Xz
58.2254
Shadow Yz
16.892
Shadow Nu
5.36592
Tcm Name2
TUN CAO; family Compositae spp
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/8401.mol2
Reference
658900
Chi V 3 Ch
0
Dipole Mag
2.13842
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
0
Es Sum T Ch
0
Es Sum Ts C
16.926
Kappa 1 Am
11.415
Kappa 2 Am
6.74358
Kappa 3 Am
4.38791
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
3.485
Es Sum Dds N
0
Es Sum Ds Ch
5.464
Es Sum Dss C
2.06
Es Sum S Ch3
1.829
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-457.639
Jurs Dpsa 3
20.4126
Jurs Fnsa 1
0.97684
Jurs Fnsa 2
-0.54364
Jurs Fnsa 3
-0.04094
Jurs Fpsa 1
0.02315
Jurs Fpsa 2
0.00319
Jurs Fpsa 3
0.00159
Jurs Pnsa 1
468.75
Jurs Pnsa 2
-260.867
Jurs Pnsa 3
-19.6452
Jurs Ppsa 1
11.1102
Jurs Ppsa 3
0.7674
Jurs Wnsa 1
224.934
Jurs Wnsa 2
-125.18
Jurs Wnsa 3
-9.42692
Jurs Wpsa 1
5.33134
Jurs Wpsa 3
0.36824
Num Pi Bonds
0
Tcm Name En
Common Ragweed
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
6
Es Sum Ss Ch2
0
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
0
Num H Donors
0
Admet Alog P98
4.343
Admet Ext Ppb
1.43579
Drug Likeness
0.46
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
1
Es Count Dds N
0
Es Count Ds Ch
3
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
3.9663
Shadow Xyfrac
0.60957
Shadow Xzfrac
0.83722
Shadow Yzfrac
0.7657
Strain Energy
2.65
Es Count Ss Ch2
0
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
228.007
Molecular Sasa
441.255
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.3178
Shadow Ylength
6.12783
Shadow Zlength
3.60009
Admet Bbb Level
0
Isomeric Smiles
CC#CC1=CC=C(SS1)C#CC#CC=C
Molecular Savol
402.203
Molecule Weight
228.35
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.875873
Admet Solubility
-4.53
Canonical Smiles
CC#CC1=CC=C(SS1)C#CC#CC=C
Herb Alias Names
thiarubrin a63543-09-9Thiarubrin(e) A3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-DVV5W0EG1Z3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine1-(2-Methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-diene3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine
Minimized Energy
43.42
Molecular Volume
180.76
Molecular Weight
228.333
Num Macro Chains
0
Molecular Formula
C13H8S2
Molecular Formula
C13H8S2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5297.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
73.7647
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.8
Admet Ext Hepatotoxic
-2.57736
Admet Unknown Alog P98
0
Molecular Surface Area
245.21
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
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
50.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
10.0295
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.54975
Admet Ext Ppb Applicability#Mdpvalue
0.897579
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
9.15078
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.214338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.382537