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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31457
- Core Entity Id
- 38153
- Source Entity Count
- 1
- Preferred Name
- Quinizarin
- Name En
- Pubchem Id
- 6688
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
- Molecular Formula
- C14H8O4
- Molecular Weight
- 240.2140
- Inchikey
- GUEIZVNYDFNHJU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
- Cas Id
- 103220-12-8
- Ob Score
- 47.3390
- Mol Logp
- 1.8732
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5880
- Polar Surface Area
- 74.5900
- Molecular Volume
- 168.7500
- Alogp
- 2.3240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quinizarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quinizarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quinizarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinizarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quinizarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quinizarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-DIHYDROXY-9,10-ANTHRACENEDIONE
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxy-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dihydroxy-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dihydroxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxyanthrachinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dihydroxyanthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxyanthrachinon
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dihydroxyanthrachinon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dioxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dioxyanthraquinone [Russian]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Doa
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Doa [Russian]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-dihydroxyanthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-dihydroxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dihydroxyanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-dihydroxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dihydroxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
103220-12-8
Role
alias
Source
TCMBank
Preferred
No
Name
37480_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
81-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
81-64-1
Role
alias
Source
TCMBank
Preferred
No
Name
81-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000101
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-17616
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001374
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 1,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3524
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37487
Role
alias
Source
TCMBank
Preferred
No
Name
CI 58050
Role
alias
Source
TCMBank
Preferred
No
Name
Chinizarin
Role
alias
Source
TCMBank
Preferred
No
Name
Chinizarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chinizarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 201-368-7
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5242
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001867
Role
alias
Source
TCMBank
Preferred
No
Name
Macrolex Orange GG
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001089
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 15367
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 646569
Role
alias
Source
TCMBank
Preferred
No
Name
NSC229036
Role
alias
Source
TCMBank
Preferred
No
Name
NSC40899
Role
alias
Source
TCMBank
Preferred
No
Name
Q906_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Quinizarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinizarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinizarine
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000637713-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330576
Role
alias
Source
TCMBank
Preferred
No
Name
Smoke Orange R
Role
alias
Source
HERB_v2
Preferred
No
Name
Smoke Orange R
Role
alias
Source
TCMBank
Preferred
No
Name
Smoke Orange R
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solvent Orange 86
Role
alias
Source
HERB_v2
Preferred
No
Name
Solvent Orange 86
Role
alias
Source
TCMBank
Preferred
No
Name
Solvent Orange 86
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: L C666 BV IVJ DQ GQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00135828
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03847495
Role
alias
Source
TCMBank
Preferred
No
Name
quinizarin
Role
alias
Source
TCMBank
Preferred
No
Name
quinizorin (1,4-dihydroxyanthraquinone)
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,4-DIHYDROXY-9,10-ANTHRACENEDIONE1,4-Dihydroxy-9,10-anthraquinone1,4-Dihydroxyanthrachinon1,4-Dihydroxyanthrachinon [Czech]1,4-Dihydroxyanthraquinone1,4-Dioxyanthraquinone1,4-Dioxyanthraquinone [Russian]1,4-Doa1,4-Doa [Russian]1,4-dihydroxyanthra-9,10-quinone1,4-dihydroxyanthracene-9,10-dione103220-12-837480_FLUKA81-64-19,10-Anthracenedione, 1,4-dihydroxy-ACon1_000101AI3-17616AIDS-001374Anthraquinone, 1,4-dihydroxy-CCRIS 3524CHEBI:37487CI 58050ChinizarinEINECS 201-368-7HSDB 5242InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16MEGxp0_001867Macrolex Orange GGNCI60_001089NSC 15367NSC 646569NSC229036NSC40899Q906_ALDRICHQuinizarineSR-01000637713-1ST5330576Smoke Orange RSolvent Orange 86WLN: L C666 BV IVJ DQ GQZINC00135828ZINC03847495quinizorin (1,4-dihydroxyanthraquinone)
Cross References
Trusted external identifiers retained for this final record.
Cas
103220-12-8
Herb
HBIN041758
Npass
NPC96915
Tcmsp
MOL006489
Sym Map
SMIT08097
Tcm Id
23760
Pub Chem
6688
Tcmbank
TCMBANKIN024856TCMBANKIN054181
Etcm Ingredient
Quinizarin
Itcmdb Generated
ITX-INGREDIENT-7BB64572DCAAITX-INGREDIENT-44FBB43511EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.35375
Jy
2.42756
Bic
0.61316
Cic
1.22222
Phi
2.16328
Sic
0.70689
Log D
2.316
Sc 0
18
Sc 1
20
Sc 2
30
Type
Other ingredients
Alog P
2.324
Chi 0
12.8614
Chi 1
8.60906
Chi 2
8.01701
In Ch I
InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
Mol Wt
240.214
Pmi X
110.479
Cas Id
103220-12-8
Energy
25.61
Sc 3 C
8
Sc 3 P
44
Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
Zagreb
100
37 Flag
37
Chi 3 C
1.35069
Chi 3 P
7.27572
Chi V 0
9.17502
Chi V 1
5.34349
Chi V 2
4.05764
C Count
14
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
1.98347
Mol Log P
1.8732
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.539
Chi 3 Ch
0
Dipole X
0.6128
Dipole Y
0.35362
Dipole Z
-0.00006
Iac Mean
1.41955
In Ch Ikey
GUEIZVNYDFNHJU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.33947.339147.33910033
Suppress
0
Tcm Name
决明子
Admet Bbb
-0.642
Chi V 3 C
0.50049
Chi V 3 P
3.03179
Es Sum D O
24.406
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
36.9085
Jurs Rasa
0.63301
Jurs Rncg
0.22821
Jurs Rncs
8.65628
Jurs Rpcg
0.25871
Jurs Rpcs
2.06208
Jurs Rpsa
0.36698
Jurs Sasa
374.299
Jurs Tasa
236.937
Jurs Tpsa
137.361
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.7527
Shadow Xz
30.1701
Shadow Yz
22.9313
Shadow Nu
3.17082
Tcm Name2
决明
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/决明/structure/quinizorin (1,4-dihydroxyanthraquinone).mol2
Chi V 3 Ch
0
Dipole Mag
0.70752
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
19.42
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.59582
Kappa 3 Am
1.37079
Num Hdonors
2
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
2
Es Count T N
0
Es Sum Aa Ch
8.758
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.352
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.901
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
-271.891
Jurs Dpsa 3
59.166
Jurs Fnsa 1
0.8632
Jurs Fnsa 2
-1.3621
Jurs Fnsa 3
-0.14399
Jurs Fpsa 1
0.13679
Jurs Fpsa 2
0.10403
Jurs Fpsa 3
0.01409
Jurs Pnsa 1
323.095
Jurs Pnsa 2
-509.831
Jurs Pnsa 3
-53.8919
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
5.2741
Jurs Wnsa 1
120.934
Jurs Wnsa 2
-190.829
Jurs Wnsa 3
-20.1717
Jurs Wpsa 1
19.1654
Jurs Wpsa 3
1.97409
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
76.232
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
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
4
Num H Donors
2
Admet Alog P98
2.324
Admet Ext Ppb
-1.93223
Drug Likeness
0.588
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.68856
Shadow Xyfrac
0.70791
Shadow Xzfrac
0.82304
Shadow Yzfrac
0.78282
Strain Energy
28.62
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
240.042
Molecular Sasa
391.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7811
Shadow Ylength
8.61531
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
Molecular Savol
352.865
Molecule Weight
240.22
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.07329
Admet Solubility
-3.087
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
Herb Alias Names
1,4-Dihydroxyanthraquinone81-64-11,4-dihydroxyanthracene-9,10-dioneQuinizarineChinizarinSolvent Orange 861,4-DihydroxyanthrachinonSmoke Orange R1,4-Dihydroxy-9,10-anthraquinone
Minimized Energy
-3.01
Molecular Weight
240.040
Molecular Volume
168.75
Molecular Weight
240.21
Num Macro Chains
0
Molecular Formula
C14H8O4
Molecular Formula
C14H8O4
Molecular Formula
C14H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
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
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.344
Admet Ext Hepatotoxic
4.17092
Admet Unknown Alog P98
0
Molecular Surface Area
217.86
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
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
9.75614
Fda Maximum Daily Dose (Fdamdd)
0.887
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.62512
Admet Ext Ppb Applicability#Mdpvalue
0.950106
Molecular Fractional Polar Surface Area
0.342
Admet Ext Hepatotoxic Applicability#Md
8.6367
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.195002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.640398
Quantitative Estimate Of Drug Likeness（Qed）
0.692