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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4686
- Core Entity Id
- 8399
- Source Entity Count
- 1
- Preferred Name
- 3-methylanthralin
- Name En
- Pubchem Id
- 10288
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O
- Molecular Formula
- C15H12O3
- Molecular Weight
- 240.2580
- Inchikey
- JBGKVNQFVAJOGC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-7,16-18H,1H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O
- Cas Id
- 491-59-8
- Ob Score
- 25.4580
- Mol Logp
- 3.4182
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5280
- Polar Surface Area
- 60.6900
- Molecular Volume
- 181.7800
- Alogp
- 3.4060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylanthralin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylanthralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methylanthralin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylanthralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylanthralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,8,9-Anthracenetriol, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8,9-Anthracenetriol, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-Anthracenetriol, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8,9-Trihydroxy-3-methylanthracene
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-Trihydroxy-3-methylanthracene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8,9-Trihydroxy-3-methylanthracene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-3-methylanthron
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1,8,9-anthracenetriol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1,8,9-anthracenetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-1,8,9-anthracenetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-1,8,9-trihydroxyanthracene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-1,8,9-trihydroxyanthracene
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1,8,9-trihydroxyanthracene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-1,8-dihydroxy-9,10-dihydro-9-oxoanthracen
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylanthracene-1,8,9-triol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylanthracene-1,8,9-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylanthracene-1,8,9-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-06-00-07604 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
491-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
491-59-8
Role
alias
Source
TCMBank
Preferred
No
Name
491-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy chrysarobin
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy chrysarobin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-62089
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2124735
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5597
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysophanic acid anthranol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanic acid anthranol
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysophanic acid anthranol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purified araroba
Role
alias
Source
HERB_v2
Preferred
No
Name
Purified araroba
Role
alias
Source
itcmdb_public
Preferred
No
Name
决明子;牛耳大黄;铁刀木;黎辣根;何首乌;波希鼠李
Role
TCM_name
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.
1,8,9-Anthracenetriol, 3-methyl-1,8,9-Trihydroxy-3-methylanthracene1,8-Dihydroxy-3-methylanthron3-Methyl-1,8,9-anthracenetriol3-Methyl-1,8,9-trihydroxyanthracene3-Methyl-1,8-dihydroxy-9,10-dihydro-9-oxoanthracen3-methylanthracene-1,8,9-triol4-06-00-07604 (Beilstein Handbook Reference)491-59-89-hydroxy chrysarobinAI3-62089BRN 2124735CCRIS 5597Chrysophanic acid anthranolPurified araroba决明子;牛耳大黄;铁刀木;黎辣根;何首乌;波希鼠李JUE MING ZISickle Senna Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
491-59-8
Herb
HBIN008906
Npass
NPC249270
Tcmsp
MOL008923
Sym Map
SMIT10129
Pub Chem
10288
Tcmbank
TCMBANKIN009157TCMBANKIN052271
Itcmdb Generated
ITX-INGREDIENT-74E3147984D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39214
Jx
2.5711
Jy
2.62789
Bic
0.70561
Cic
0.77777
Phi
2.34589
Sic
0.81347
Log D
3.395
Sc 0
18
Sc 1
20
Sc 2
30
Type
Other ingredients
Alog P
3.406
Chi 0
12.8614
Chi 1
8.57538
Chi 2
8.23172
In Ch I
InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-7,16-18H,1H3
Mol Wt
240.258
Pmi X
88.201
Cas Id
491-59-8
Energy
34.62
Sc 3 C
8
Sc 3 P
42
Smiles
CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O
Zagreb
100
Chi 3 C
1.50808
Chi 3 P
6.93618
Chi V 0
9.80574
Chi V 1
5.64688
Chi V 2
4.48258
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.17687
Mol Log P
3.418220000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.081
Chi 3 Ch
0
Dipole X
-0.63907
Dipole Y
1.47222
Dipole Z
-0.0002
Iac Mean
1.36096
In Ch Ikey
JBGKVNQFVAJOGC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.45825.45833525.45833518
Suppress
0
Tcm Name
决明子;牛耳大黄;铁刀木;黎辣根;何首乌;波希鼠李
Admet Bbb
-0.089
Chi V 3 C
0.64333
Chi V 3 P
3.15168
Es Sum D O
0
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
0
Hbd Count
3
Iac Total
40.8289
Jurs Rasa
0.74028
Jurs Rncg
0.24634
Jurs Rncs
9.07991
Jurs Rpcg
0.27039
Jurs Rpcs
1.95924
Jurs Rpsa
0.25971
Jurs Sasa
383.681
Jurs Tasa
284.035
Jurs Tpsa
99.6459
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
67.9231
Shadow Xz
34.2705
Shadow Yz
21.2489
Shadow Nu
3.56901
Tcm Name2
JUE MING ZI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1379.mol2
Reference
2, 6, 555, 658
Chi V 3 Ch
0
Dipole Mag
1.60494
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
29.999
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1676
Kappa 2 Am
3.78111
Kappa 3 Am
1.60876
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.369
Es Sum Aa Nh
0
Es Sum Aaa C
2.228
Es Sum Aas C
0.858
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
Es Sum S Ch3
1.877
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.469
Jurs Dpsa 3
48.908
Jurs Fnsa 1
0.91501
Jurs Fnsa 2
-1.33765
Jurs Fnsa 3
-0.12139
Jurs Fpsa 1
0.08498
Jurs Fpsa 2
0.02897
Jurs Fpsa 3
0.00608
Jurs Pnsa 1
351.075
Jurs Pnsa 2
-513.23
Jurs Pnsa 3
-46.5724
Jurs Ppsa 1
32.606
Jurs Ppsa 3
2.33561
Jurs Wnsa 1
134.701
Jurs Wnsa 2
-196.916
Jurs Wnsa 3
-17.8689
Jurs Wpsa 1
12.5103
Jurs Wpsa 3
0.89613
Num Pi Bonds
0
Tcm Name En
Sickle Senna Seed
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
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
3
Num H Donors
3
Admet Alog P98
3.406
Admet Ext Ppb
1.03545
Drug Likeness
0.528
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
16
Organic Count
18
Rad Of Gyration
2.69841
Shadow Xyfrac
0.70655
Shadow Xzfrac
0.8306
Shadow Yzfrac
0.78888
Strain Energy
37.09
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
240.079
Molecular Sasa
407.315
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.135
Shadow Ylength
7.92193
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O
Molecular Savol
362.825
Molecule Weight
240.27
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.93014
Admet Solubility
-3.585
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O
Herb Alias Names
491-59-83-Methyl-1,8,9-anthracenetriol3-methylanthracene-1,8,9-triolPurified ararobaChrysophanic acid anthranol1,8,9-Trihydroxy-3-methylanthracene1,8,9-Anthracenetriol, 3-methyl-9-hydroxy chrysarobin3-Methyl-1,8,9-trihydroxyanthracene
Minimized Energy
-2.47
Molecular Volume
181.78
Molecular Weight
240.25
Num Macro Chains
0
Molecular Formula
C15H12O3
Molecular Formula
C15H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.297
Admet Ext Hepatotoxic
1.96059
Admet Unknown Alog P98
0
Molecular Surface Area
232
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.302
Admet Ext Ppb Applicability#Md
10.8489
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0329
Admet Ext Ppb Applicability#Mdpvalue
0.565642
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
10.5518
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000024
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.023342