Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35374
- Core Entity Id
- 42508
- Source Entity Count
- 1
- Preferred Name
- Toralactone
- Name En
- Pubchem Id
- 5321980
- Smiles Canonical
- *.COc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- WEHXAEGTVPWKDY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
- Isomeric Smiles
- CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
- Cas Id
- 41743-74-2
- Ob Score
- 46.4640
- Mol Logp
- 2.6744
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6660
- Polar Surface Area
- 75.9900
- Molecular Volume
- 240.4400
- Alogp
- 2.2950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Toralactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Toralactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Toralactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Toralactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
toralactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
41743-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
41743-74-2
Role
alias
Source
TCMBank
Preferred
No
Name
41743-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methyl-1-benzo[g]isochromenone
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methyl-benzo[g]isochromen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methylbenzo(g)isochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT11O
Role
alias
Source
TCMBank
Preferred
No
Name
C17673
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78029
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78029
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:78029
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20194576
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20194576
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20194576
Role
alias
Source
TCMBank
Preferred
No
Name
toralactone
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
JUE MING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle Senna Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
决明子小决明Cassia Seed41743-74-29,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI9,10-dihydroxy-7-methoxy-3-methyl-1-benzo[g]isochromenone9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one9,10-dihydroxy-7-methoxy-3-methyl-benzo[g]isochromen-1-one9,10-dihydroxy-7-methoxy-3-methylbenzo(g)isochromen-1-one9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-oneAC1NT11OC17673CHEBI:78029DTXSID201945762.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinalJUE MING ZISickle Senna Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
41743-74-2
Herb
HBIN046563
Npass
NPC291895
Tcmid
21439
Tcmsp
MOL002281
Sym Map
SMIT04555SMIT17959
Pub Chem
5321980
Tcmbank
TCMBANKIN041947TCMBANKIN057439
Etcm Ingredient
Toralactone
Itcmdb Generated
ITX-INGREDIENT-41DF44B108BBITX-INGREDIENT-973D0CBE512C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.98418
Jx
2.34387
Jy
2.44908
Bic
0.81598
Cic
0.33774
Phi
2.91647
Sic
0.92185
Log D
2.292
Sc 0
20
Sc 1
22
Sc 2
33
Alog P
2.295
Chi 0
14.4388
Chi 1
9.50723
Chi 2
9.0465
In Ch I
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
Mol Wt
272.256
Pmi X
97.1276
Cas Id
41743-74-2
Energy
114.51
Sc 3 C
9
Sc 3 P
46
Smiles
[*].c1([H])c(O[H])c(c(O[H])c(C(=O)OC(C([H])([H])[H])=C2[H])c2c3[H])c3c([H])c1OC([H])([H])[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.7122
Chi 3 P
7.62035
Chi V 0
10.9286
Chi V 1
5.98136
Chi V 2
4.57854
C Count
15
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.60302
Mol Log P
2.674420000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.108
Chi 3 Ch
0
Dipole X
-5.00712
Dipole Y
-0.11111
Dipole Z
0.00037
Iac Mean
1.46148
In Ch Ikey
WEHXAEGTVPWKDY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.46446.46436446.46436433
Suppress
1
Tcm Name
决明子
Admet Bbb
-0.66
Chi V 3 C
0.63967
Chi V 3 P
3.24711
Es Sum D O
11.865
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
46.7674
Jurs Rasa
0.64357
Jurs Rncg
0.20702
Jurs Rncs
8.07434
Jurs Rpcg
0.38093
Jurs Rpcs
3.68026
Jurs Rpsa
0.35642
Jurs Sasa
426.325
Jurs Tasa
274.374
Jurs Tpsa
151.951
Num Atoms
21
Num Bonds
22
Num Rings
3
Shadow Xy
75.3199
Shadow Xz
40.2212
Shadow Yz
21.2209
Shadow Nu
4.1826
Tcm Name2
小决明
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/toralactone.mol2
Reference
2,6
Chi V 3 Ch
0
Dipole Mag
5.00835
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
20.261
Es Sum Ss O
10.063
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9574
Kappa 2 Am
4.50163
Kappa 3 Am
1.96899
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.762
Es Sum Aa Nh
0
Es Sum Aaa C
0.783
Es Sum Aas C
0.637
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.659
Es Sum Dss C
-0.178
Es Sum S Ch3
3.144
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-201.222
Jurs Dpsa 3
58.124
Jurs Fnsa 1
0.73599
Jurs Fnsa 2
-1.28009
Jurs Fnsa 3
-0.11624
Jurs Fpsa 1
0.264
Jurs Fpsa 2
0.20841
Jurs Fpsa 3
0.02009
Jurs Pnsa 1
313.774
Jurs Pnsa 2
-545.73
Jurs Pnsa 3
-49.5552
Jurs Ppsa 1
112.551
Jurs Ppsa 3
8.56883
Jurs Wnsa 1
133.77
Jurs Wnsa 2
-232.659
Jurs Wnsa 3
-21.1266
Jurs Wpsa 1
47.9834
Jurs Wpsa 3
3.6531
Num Pi Bonds
0
Tcm Name En
Cassia Seed
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
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
5
Num H Donors
2
Admet Alog P98
2.295
Admet Ext Ppb
0.007308
Drug Likeness
0.666
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
5
Num Fragments
2
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.84374
Shadow Xyfrac
0.66944
Shadow Xzfrac
0.83179
Shadow Yzfrac
0.78888
Strain Energy
116.87
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
272.068
Molecular Sasa
450.055
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2215
Shadow Ylength
7.91135
Shadow Zlength
3.40014
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
Molecular Savol
402.853
Molecule Weight
272.27
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.42234
Admet Solubility
-3.313
Canonical Smiles
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
Herb Alias Names
41743-74-29,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-oneCHEBI:78029DTXSID201945769,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI9,10-dihydroxy-7-methoxy-3-methylbenzo(g)isochromen-1-one9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo(g)isochromen-1-one
Minimized Energy
-2.36
Molecular Weight
272.070
Molecular Volume
240.44
Molecular Weight
272.253
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12*O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4555.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.666
Admet Ext Hepatotoxic
1.83029
Admet Unknown Alog P98
0
Molecular Surface Area
311.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.281
Admet Ext Ppb Applicability#Md
13.152
Fda Maximum Daily Dose (Fdamdd)
0.801
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3532
Admet Ext Ppb Applicability#Mdpvalue
0.003292
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
14.5914
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.666