Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31111
- Core Entity Id
- 37766
- Source Entity Count
- 1
- Preferred Name
- Purpurin
- Name En
- Pubchem Id
- 6683
- Smiles Canonical
- O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
- Molecular Formula
- C14H8O5
- Molecular Weight
- 256.2130
- Inchikey
- BBNQQADTFFCFGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5788
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4190
- Polar Surface Area
- 94.8300
- Molecular Volume
- 176.6400
- Alogp
- 2.0820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Purpurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Purpurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purpurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpurin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
purpurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,4-Trihydroxy-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4-Trihydroxy-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-Trihydroxy-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-Trihydroxy-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4-Trihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-Trihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4-trihydroxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-trihydroxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
81-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
81-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxylizaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxylizaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Smoke Brown G
Role
alias
Source
HERB_v2
Preferred
No
Name
Smoke Brown G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verantin
Role
alias
Source
HERB_v2
Preferred
No
Name
Verantin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
purpurin(1,2,4-hydroxyanthraquinone)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,4-Trihydroxyanthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trihydroxyanthrachinon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trihydroxyanthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
229148_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-03568 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
82631_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,2,4-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,2,4-trihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001387
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 1,2,4-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1887127
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003547
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 1037
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 58205
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75410
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Red 16
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Red 8
Role
alias
Source
TCMBank
Preferred
No
Name
C10395
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3527
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8645
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-359-8
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0000318
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002835
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095346-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095346-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000107
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000036
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 10447
Role
alias
Source
TCMBank
Preferred
No
Name
SBB006444
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066870.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000133
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505300
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000037
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001947
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L C666 BV IVJ DQ EQ GQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03861633
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茜草Madder1,2,4-Trihydroxy-9,10-anthracenedione1,2,4-Trihydroxy-9,10-anthraquinone1,2,4-Trihydroxyanthraquinone1,2,4-trihydroxyanthracene-9,10-dione81-54-9Hydroxylizaric acidPurpurineSmoke Brown GVerantin7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinalpurpurin(1,2,4-hydroxyanthraquinone)1,2,4-Trihydroxyanthrachinon1,2,4-Trihydroxyanthrachinon [Czech]1,2,4-trihydroxyanthra-9,10-quinone229148_SIAL4-08-00-03568 (Beilstein Handbook Reference)82631_FLUKA9,10-Anthracenedione, 1,2,4-trihydroxy-9,10-Anthracenedione, 1,2,4-trihydroxy- (9CI)AIDS-001387Anthraquinone, 1,2,4-trihydroxy-BRN 1887127BSPBio_003547C.I. 1037C.I. 58205C.I. 75410C.I. Natural Red 16C.I. Natural Red 8C10395CCRIS 3527CHEBI:8645EINECS 201-359-8EU-0000318InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19KBio3_002835NCGC00095346-01NCGC00095346-02NCI60_000107NCIMech_000036NSC 10447SBB006444SDCCGMLS-0066870.P001SPBio_000133SPECTRUM1505300Spectrum2_000037Spectrum3_001947WLN: L C666 BV IVJ DQ EQ GQZINC03861633
Cross References
Trusted external identifiers retained for this final record.
Cas
81-54-9
Hit
C0339
Herb
HBIN041324HBIN047805
Npass
NPC238629
Tcmid
18208
Tcmsp
MOL006157
Sym Map
SMIT01588SMIT07817
Tcm Id
1457114811148213468134691347013471170331703417035187401874123743
Pub Chem
6683
Tcmbank
TCMBANKIN057728TCMBANKIN054180TCMBANKIN058384
Etcm Ingredient
Purpurin
Itcmdb Generated
ITX-INGREDIENT-4E20535EC570ITX-INGREDIENT-C0ED7AE624CFITX-INGREDIENT-CDA2EB5E25AD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
2.3595
Jy
2.44659
Bic
0.67123
Cic
0.98709
Phi
2.36264
Sic
0.76762
Log D
1.722
Sc 0
19
Sc 1
21
Sc 2
32
Type
Blood ingredients,Other ingredients
Alog P
2.082
Chi 0
13.7317
Chi 1
9.01974
Chi 2
8.53448
In Ch I
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Mol Wt
256.213
Pmi X
114.957
Energy
27.13
Sc 3 C
9
Sc 3 P
47
Smiles
c1([H])c([H])c([H])c(C(=O)c(c(O[H])c(O[H])c([H])c2O[H])c2C3=O)c3c1[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.54314
Chi 3 P
7.78956
Chi V 0
9.54488
Chi V 1
5.48376
Chi V 2
4.21725
C Count
14
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.08601
Mol Log P
1.578800000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.233
Chi 3 Ch
0
Dipole X
2.56207
Dipole Y
-0.56357
Dipole Z
-0.00011
Iac Mean
1.46182
In Ch Ikey
BBNQQADTFFCFGB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
茜草
Admet Bbb
-1.046
Chi V 3 C
0.5564
Chi V 3 P
3.12944
Es Sum D O
24.477
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
39.4693
Jurs Rasa
0.53398
Jurs Rncg
0.1919
Jurs Rncs
7.64884
Jurs Rpcg
0.21801
Jurs Rpcs
1.63236
Jurs Rpsa
0.46601
Jurs Sasa
386.269
Jurs Tasa
206.263
Jurs Tpsa
180.006
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
69.2646
Shadow Xz
33.3926
Shadow Yz
23.4763
Shadow Nu
3.52084
Tcm Name2
决明
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/purpurin.mol2
Chi V 3 Ch
0
Dipole Mag
2.62332
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
28.913
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7337
Kappa 2 Am
3.82575
Kappa 3 Am
1.46506
Num Hdonors
3
Num Chains
5
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
6.967
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.198
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.161
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.853
Jurs Dpsa 3
73.3473
Jurs Fnsa 1
0.77552
Jurs Fnsa 2
-1.45495
Jurs Fnsa 3
-0.17414
Jurs Fpsa 1
0.22447
Jurs Fpsa 2
0.20258
Jurs Fpsa 3
0.01575
Jurs Pnsa 1
299.561
Jurs Pnsa 2
-562.001
Jurs Pnsa 3
-67.2619
Jurs Ppsa 1
86.7079
Jurs Ppsa 3
6.08537
Jurs Wnsa 1
115.711
Jurs Wnsa 2
-217.083
Jurs Wnsa 3
-25.9812
Jurs Wpsa 1
33.4926
Jurs Wpsa 3
2.35059
Num Pi Bonds
0
Tcm Name En
Madder
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
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
2.082
Admet Ext Ppb
-1.76683
Drug Likeness
0.419
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
0
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
8
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.84775
Shadow Xyfrac
0.66022
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.78787
Strain Energy
30.27
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
256.037
Molecular Sasa
401.248
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9714
Shadow Ylength
8.76342
Shadow Zlength
3.40013
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
Molecular Savol
361.997
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.61117
Admet Solubility
-2.812
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
Herb Alias Names
81-54-9Verantin1,2,4-trihydroxyanthracene-9,10-dionePurpurine1,2,4-TrihydroxyanthraquinoneHydroxylizaric acidSmoke Brown G1,2,4-Trihydroxy-9,10-anthracenedione1,2,4-Trihydroxy-9,10-anthraquinone
Minimized Energy
-3.14
Molecular Weight
256.040
Molecular Volume
176.64
Molecular Weight
256.21
Molecule Formula
C14H8O5
Num Macro Chains
0
Molecular Formula
C14H8O5
Molecular Formula
C14H8O5
Molecular Formula
C14H8O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
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
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.833
Admet Ext Hepatotoxic
2.55067
Admet Unknown Alog P98
0
Molecular Surface Area
229.15
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
0.44
Admet Ext Ppb Applicability#Md
10.6132
Fda Maximum Daily Dose (Fdamdd)
0.052
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5766
Admet Ext Ppb Applicability#Mdpvalue
0.683668
Molecular Fractional Polar Surface Area
0.413
Admet Ext Hepatotoxic Applicability#Md
9.73821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000076
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.152628
Quantitative Estimate Of Drug Likeness（Qed）
0.424