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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27921
- Core Entity Id
- 34219
- Source Entity Count
- 1
- Preferred Name
- Norjuzunal
- Name En
- Pubchem Id
- 5320212
- Smiles Canonical
- C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
- Molecular Formula
- C15H8O6
- Molecular Weight
- 284.2230
- Inchikey
- ZLTPIJXBXKYZKU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3913
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5820
- Polar Surface Area
- 111.9000
- Molecular Volume
- 194.1300
- Alogp
- 1.8410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norjuzunal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norjuzunal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norjuzunal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norjuzunal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norjuzunal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5-Trihydroxyanthraquinone-2-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4430-69-7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ73
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16226906
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226906
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16226906
Role
alias
Source
itcmdb_public
Preferred
No
Name
虎刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Damnacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,5-Trihydroxyanthraquinone-2-carboxaldehyde1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde4430-69-7AC1NSZ73SCHEMBL16226906虎刺HU CIIndian Damnacanthus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037352
Npass
NPC135322
Tcmid
15756
Sym Map
SMIT16913
Pub Chem
5320212
Tcmbank
TCMBANKIN024301TCMBANKIN056792
Etcm Ingredient
Norjuzunal
Itcmdb Generated
ITX-INGREDIENT-9250BDCA5BC2ITX-INGREDIENT-0C8CE3CAEBCB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
2.34408
Jy
2.43578
Bic
0.71889
Cic
0.79785
Phi
2.8043
Sic
0.81835
Log D
1.057
Sc 0
21
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
1.841
Chi 0
15.309
Chi 1
9.96843
Chi 2
9.25303
In Ch I
InChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H
Mol Wt
284.223
Pmi X
115.808
Energy
27.68
Sc 3 C
10
Sc 3 P
52
Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Zagreb
116
Chi 3 C
1.67922
Chi 3 P
8.53642
Chi V 0
10.4531
Chi V 1
5.92481
Chi V 2
4.55633
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.39644
Mol Log P
1.3913
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.824
Chi 3 Ch
0
Dipole X
2.0854
Dipole Y
1.45634
Dipole Z
0.00009
Iac Mean
1.47476
In Ch Ikey
ZLTPIJXBXKYZKU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
虎刺
Chi V 3 C
0.62856
Chi V 3 P
3.42196
Es Sum D O
35.606
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
42.7683
Jurs Rasa
0.49213
Jurs Rncg
0.1704
Jurs Rncs
6.71899
Jurs Rpcg
0.18025
Jurs Rpcs
1.3496
Jurs Rpsa
0.50786
Jurs Sasa
415.195
Jurs Tasa
204.331
Jurs Tpsa
210.864
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
76.2386
Shadow Xz
36.6495
Shadow Yz
22.3117
Shadow Nu
3.84307
Tcm Name2
HU CI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6378.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.54359
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
29.378
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3194
Kappa 2 Am
4.42139
Kappa 3 Am
1.67363
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
3
Es Count T N
0
Es Sum Aa Ch
4.926
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.035
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.195
Es Sum Dss C
-1.406
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
-229.22
Jurs Dpsa 3
84.7127
Jurs Fnsa 1
0.77603
Jurs Fnsa 2
-1.64005
Jurs Fnsa 3
-0.17771
Jurs Fpsa 1
0.22396
Jurs Fpsa 2
0.24457
Jurs Fpsa 3
0.02632
Jurs Pnsa 1
322.207
Jurs Pnsa 2
-680.938
Jurs Pnsa 3
-73.7816
Jurs Ppsa 1
92.9876
Jurs Ppsa 3
10.9311
Jurs Wnsa 1
133.779
Jurs Wnsa 2
-282.722
Jurs Wnsa 3
-30.6337
Jurs Wpsa 1
38.608
Jurs Wpsa 3
4.53854
Num Pi Bonds
0
Tcm Name En
Indian Damnacanthus
Admet Psa 2 D
114.348
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
6
Num H Donors
3
Admet Alog P98
1.841
Admet Ext Ppb
-3.99622
Drug Likeness
0.582
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
1
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
6
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.1461
Shadow Xyfrac
0.69624
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.78306
Strain Energy
31.18
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
284.032
Molecular Sasa
428.874
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0668
Shadow Ylength
8.37996
Shadow Zlength
3.40008
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Molecular Savol
388.875
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.32694
Admet Solubility
-2.865
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Herb Alias Names
SCHEMBL16226906
Minimized Energy
-3.5
Molecular Weight
284.030
Molecular Volume
194.13
Molecular Weight
284.22 g/mol
Num Macro Chains
0
Molecular Formula
C15H8O6
Molecular Formula
C15H8O6
Molecular Formula
C15H8O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
203.674
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.872
Admet Ext Hepatotoxic
0.788499
Admet Unknown Alog P98
0
Molecular Surface Area
254.45
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
111.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.474
Admet Ext Ppb Applicability#Md
10.2224
Fda Maximum Daily Dose (Fdamdd)
0.361
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6552
Admet Ext Ppb Applicability#Mdpvalue
0.842377
Molecular Fractional Polar Surface Area
0.439
Admet Ext Hepatotoxic Applicability#Md
8.2751
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.798459
Quantitative Estimate Of Drug Likeness（Qed）
0.582