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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2128
- Core Entity Id
- 5554
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-1,3,6-trihydroxyanthraquinone
- Name En
- Pubchem Id
- 5319801
- Smiles Canonical
- Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- JKJVBHYKKRDSPP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3
- Isomeric Smiles
- CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
- Cas Id
- 87686-86-0
- Ob Score
- 19.1280
- Mol Logp
- 1.8872
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5790
- Polar Surface Area
- 94.8300
- Molecular Volume
- 193.4500
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-1,3,6-Trihydroxyanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-1,3,6-trihydroxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-1,3,6-trihydroxyanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-1,3,6-trihydroxyanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
萧鸿生; 广金茜草; 茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HONG SHEN; GUANG JING QIAN CAO; QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Madder; Wallich Madder; India Madder Root; Indian Madder Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,6-Trihydroxy-2-methyl-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-Trihydroxy-2-methyl-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-Trihydroxy-2-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-Trihydroxy-2-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyrubiadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyrubiadin
Role
alias
Source
HERB_v2
Preferred
No
Name
87686-86-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
87686-86-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,3,6-trihydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,3,6-trihydroxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69519
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69519
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL251491
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL251491
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22719980
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22719980
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萧鸿生; 广金茜草; 茜草根XIAO HONG SHEN; GUANG JING QIAN CAO; QIAN CAO GENYunnan Madder; Wallich Madder; India Madder Root; Indian Madder Root1,3,6-Trihydroxy-2-methyl-9,10-anthracenedione1,3,6-Trihydroxy-2-methylanthraquinone1,3,6-trihydroxy-2-methyl-9,10-anthraquinone1,3,6-trihydroxy-2-methylanthracene-9,10-dione2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone6-Hydroxyrubiadin87686-86-09,10-Anthracenedione, 1,3,6-trihydroxy-2-methyl-CHEBI:69519CHEMBL251491SCHEMBL22719980
Cross References
Trusted external identifiers retained for this final record.
Cas
87686-86-0
Herb
HBIN005940
Npass
NPC53414
Tcmid
14767
Tcmsp
MOL006135
Sym Map
SMIT00952
Tcm Id
7541
Pub Chem
5319801
Tcmbank
TCMBANKIN054297TCMBANKIN059729
Itcmdb Generated
ITX-INGREDIENT-37CF4A40293C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18418
Jx
2.31873
Jy
2.39804
Bic
0.64892
Cic
1.13774
Phi
2.58452
Sic
0.73675
Log D
2.06
Sc 0
20
Sc 1
22
Sc 2
34
Type
Other ingredients
Alog P
2.568
Chi 0
14.6019
Chi 1
9.41359
Chi 2
9.13659
In Ch I
InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3
Mol Wt
270.24
Pmi X
101.436
Cas Id
87686-86-0
Energy
26.69
Sc 3 C
10
Sc 3 P
49
Smiles
c1([H])c(C(=O)c(c(O[H])c(C([H])([H])[H])c(O[H])c2[H])c2C3=O)c3c([H])c(O[H])c1[H]
Zagreb
112
Chi 3 C
1.81353
Chi 3 P
8.3228
Chi V 0
10.4675
Chi V 1
5.89445
Chi V 2
4.67999
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.29404
Mol Log P
1.887220000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.274
Chi 3 Ch
0
Dipole X
0.06739
Dipole Y
0.35074
Dipole Z
-0.00007
Iac Mean
1.45914
In Ch Ikey
JKJVBHYKKRDSPP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.12819.12801924
Suppress
0
Tcm Name
萧鸿生; 广金茜草; 茜草根
Admet Bbb
-0.896
Chi V 3 C
0.70105
Chi V 3 P
3.4907
Es Sum D O
24.709
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.51916
Jurs Rncg
0.19923
Jurs Rncs
10.3747
Jurs Rpcg
0.24208
Jurs Rpcs
1.81259
Jurs Rpsa
0.48083
Jurs Sasa
413.58
Jurs Tasa
214.717
Jurs Tpsa
198.863
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.1304
Shadow Xz
37.5723
Shadow Yz
22.4478
Shadow Nu
3.92726
Tcm Name2
XIAO HONG SHEN; GUANG JING QIAN CAO; QIAN CAO GEN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5884.mol2
Reference
1363, 4347, 4369, 4691
Chi V 3 Ch
0
Dipole Mag
0.35716
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
29.131
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.07602
Kappa 3 Am
1.6513
Num Hdonors
3
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
2
Es Count T N
0
Es Sum Aa Ch
5.012
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.618
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.022
Es Sum S Ch3
1.453
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-286.537
Jurs Dpsa 3
77.2764
Jurs Fnsa 1
0.84641
Jurs Fnsa 2
-1.53323
Jurs Fnsa 3
-0.17314
Jurs Fpsa 1
0.15358
Jurs Fpsa 2
0.12477
Jurs Fpsa 3
0.01371
Jurs Pnsa 1
350.059
Jurs Pnsa 2
-634.11
Jurs Pnsa 3
-71.6038
Jurs Ppsa 1
63.5214
Jurs Ppsa 3
5.67262
Jurs Wnsa 1
144.777
Jurs Wnsa 2
-262.255
Jurs Wnsa 3
-29.6139
Jurs Wpsa 1
26.2712
Jurs Wpsa 3
2.34608
Num Pi Bonds
0
Tcm Name En
Yunnan Madder; Wallich Madder; India Madder Root; Indian Madder Root
Admet Psa 2 D
97.048
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
5
Num H Donors
3
Admet Alog P98
2.568
Admet Ext Ppb
-2.19462
Drug Likeness
0.579
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.96442
Shadow Xyfrac
0.66053
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.78552
Strain Energy
30.29
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
270.053
Molecular Sasa
420.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3533
Shadow Ylength
8.40453
Shadow Zlength
3.40013
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Molecular Savol
377.91
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.54189
Admet Solubility
-3.309
Canonical Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Herb Alias Names
6-Hydroxyrubiadin87686-86-01,3,6-trihydroxy-2-methylanthracene-9,10-dioneCHEBI:695191,3,6-trihydroxy-2-methyl-9,10-anthraquinone1,3,6-Trihydroxy-2-methyl-9,10-anthracenedione1,3,6-Trihydroxy-2-methylanthraquinone2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone1,3,6-trihydroxy-2-methylanthraquinone9,10-Anthracenedione, 1,3,6-trihydroxy-2-methyl-CHEMBL251491SCHEMBL22719980
Minimized Energy
-3.6
Molecular Volume
193.45
Molecular Weight
270.237
Molecule Formula
C15H10O5
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.213
Admet Ext Hepatotoxic
3.25717
Admet Unknown Alog P98
0
Molecular Surface Area
250.59
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
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
9.68176
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2054
Admet Ext Ppb Applicability#Mdpvalue
0.959913
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
9.03889
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.437469