ITCMDBv1
IngredientID 1643

2-benzylxanthopurpurin

C21H14O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1643
Core Entity Id
5016
Source Entity Count
1
Preferred Name
2-benzylxanthopurpurin
Name En
Pubchem Id
630215
Smiles Canonical
C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O
Molecular Formula
C21H14O4
Molecular Weight
330.3390
Inchikey
FQURQNLGRCILOM-UHFFFAOYSA-N
Inchi
InChI=1S/C21H14O4/c22-17-11-16-18(20(24)14-9-5-4-8-13(14)19(16)23)21(25)15(17)10-12-6-2-1-3-7-12/h1-9,11,22,25H,10H2
Isomeric Smiles
C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O
Cas Id
Ob Score
Mol Logp
3.4640
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.5900
Polar Surface Area
74.5900
Molecular Volume
241.1200
Alogp
4.2990

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-Benzylxanthopurpurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-benzylxanthopurpurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-benzylxanthopurpurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-benzylxanthopurpurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Benzyl-1,3-dihydroxyanthra-9,10-quinone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzyl-1,3-dihydroxyanthra-9,10-quinone #
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 2-benzyl-1,3-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 2-benzyl-1,3-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FQURQNLGRCILOM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FQURQNLGRCILOM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23199018
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23199018
Role
alias
Source
itcmdb_public
Preferred
No
Name
虎刺;土连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI;TU LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Hymenodictyon ;Indian Damnacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Benzyl-1,3-dihydroxyanthra-9,10-quinone #Anthraquinone, 2-benzyl-1,3-dihydroxy-FQURQNLGRCILOM-UHFFFAOYSA-NSCHEMBL23199018虎刺;土连翘HU CI;TU LIAN QIAOTall Hymenodictyon ;Indian Damnacanthus

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005358
Npass
NPC75666
Tcmid
2299
Pub Chem
630215
Tcmbank
TCMBANKIN028938TCMBANKIN051182
Etcm Ingredient
2-Benzylxanthopurpurin
Itcmdb Generated
ITX-INGREDIENT-3283B1722F3BITX-INGREDIENT-4182712C17F8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.42927
Jx
1.86319
Jy
1.9091
Bic
0.64882
Cic
1.21458
Phi
3.56723
Sic
0.73845
Log D
4.259
Sc 0
25
Sc 1
28
Sc 2
41
Alog P
4.299
Chi 0
17.5517
Chi 1
12.0754
Chi 2
11.0473
In Ch I
InChI=1S/C21H14O4/c22-17-11-16-18(20(24)14-9-5-4-8-13(14)19(16)23)21(25)15(17)10-12-6-2-1-3-7-12/h1-9,11,22,25H,10H2
Mol Wt
330.3390000000001
Pmi X
112.152
Energy
52.35
Sc 3 C
10
Sc 3 P
59
Smiles
C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O
Zagreb
138
Chi 3 C
1.67261
Chi 3 P
9.98997
Chi V 0
13.1915
Chi V 1
7.87795
Chi V 2
6.01162
Kappa 1
18.3673
Kappa 2
7.55264
Kappa 3
3.33697
Mol Log P
3.464000000000003
Sc 3 Ch
0
Alog P Mr
94.276
Chi 3 Ch
0
Dipole X
-0.43395
Dipole Y
8.62992
Dipole Z
-0.00047
Iac Mean
1.34843
In Ch Ikey
FQURQNLGRCILOM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
虎刺;土连翘
Admet Bbb
-0.032
Chi V 3 C
0.70775
Chi V 3 P
4.49396
Es Sum D O
25.449
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
52.5891
Jurs Rasa
0.73648
Jurs Rncg
0.191
Jurs Rncs
5.68952
Jurs Rpcg
0.26262
Jurs Rpcs
1.96636
Jurs Rpsa
0.26351
Jurs Sasa
500.117
Jurs Tasa
368.327
Jurs Tpsa
131.79
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
93.9
Shadow Xz
47.0274
Shadow Yz
22.412
Shadow Nu
4.81532
Tcm Name2
HU CI;TU LIAN QIAO
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/862.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
8.64082
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
20.994
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4478
Kappa 2 Am
5.77302
Kappa 3 Am
2.3948
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
17.084
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.157
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.779
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
-347.473
Jurs Dpsa 3
64.195
Jurs Fnsa 1
0.84739
Jurs Fnsa 2
-1.59932
Jurs Fnsa 3
-0.11787
Jurs Fpsa 1
0.1526
Jurs Fpsa 2
0.11427
Jurs Fpsa 3
0.01049
Jurs Pnsa 1
423.795
Jurs Pnsa 2
-799.843
Jurs Pnsa 3
-58.9478
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
5.24716
Jurs Wnsa 1
211.947
Jurs Wnsa 2
-400.015
Jurs Wnsa 3
-29.4808
Jurs Wpsa 1
38.1701
Jurs Wpsa 3
2.62419
Num Pi Bonds
0
Tcm Name En
Tall Hymenodictyon ;Indian Damnacanthus
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
0.258
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
4.299
Admet Ext Ppb
2.58705
Drug Likeness
0.59
Es Count Aa Ch
10
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
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
14
Num Ring Bonds
22
Organic Count
25
Rad Of Gyration
4.08616
Shadow Xyfrac
0.68122
Shadow Xzfrac
0.84417
Shadow Yzfrac
0.78294
Strain Energy
44.14
Es Count Ss Ch2
1
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
330.089
Molecular Sasa
515.011
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3785
Shadow Ylength
8.41593
Shadow Zlength
3.40131
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O
Molecular Savol
461.544
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.897533
Admet Solubility
-4.969
Canonical Smiles
C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O
Herb Alias Names
Anthraquinone, 2-benzyl-1,3-dihydroxy-SCHEMBL23199018FQURQNLGRCILOM-UHFFFAOYSA-N2-Benzyl-1,3-dihydroxyanthra-9,10-quinone #
Minimized Energy
8.21
Molecular Weight
330.090
Molecular Volume
241.12
Molecular Weight
330.3 g/mol
Num Macro Chains
0
Molecular Formula
C21H14O4
Molecular Formula
C21H14O4
Molecular Formula
C21H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.557
Admet Ext Hepatotoxic
1.82731
Admet Unknown Alog P98
0
Molecular Surface Area
308.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.274
Admet Ext Ppb Applicability#Md
9.02278
Fda Maximum Daily Dose (Fdamdd)
0.801
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3303
Admet Ext Ppb Applicability#Mdpvalue
0.996402
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
10.5938
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011764
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02079
Quantitative Estimate Of Drug Likeness（Qed）
0.406