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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19001
- Core Entity Id
- 24298
- Source Entity Count
- 1
- Preferred Name
- Euxanthone
- Name En
- Pubchem Id
- 5281631
- Smiles Canonical
- O=c1c2cc(O)ccc2oc2cccc(O)c12
- Molecular Formula
- C13H8O4
- Molecular Weight
- 228.2030
- Inchikey
- KDXFPEKLLFWHMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
- Isomeric Smiles
- C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
- Cas Id
- 529-61-3
- Ob Score
- 92.9820
- Mol Logp
- 2.3574
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5790
- Polar Surface Area
- 66.7600
- Molecular Volume
- 161.2000
- Alogp
- 2.4800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Euxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Euxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Euxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
美洲木苹果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI ZHOU MAN MI PING GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mammee Apple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,7-Dihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dihydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-dihydroxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dihydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dihydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-61-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-61-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4946
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4946
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL389166
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL389166
Role
alias
Source
itcmdb_public
Preferred
No
Name
eyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
eyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
purrenone
Role
alias
Source
HERB_v2
Preferred
No
Name
purrenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-dihydroxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS415944
Role
alias
Source
TCMBank
Preferred
No
Name
C10061
Role
alias
Source
TCMBank
Preferred
No
Name
euxanthone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美洲木苹果MEI ZHOU MAN MI PING GUOMammee Apple1,7-Dihydroxyxanthone1,7-dihydroxy-9H-xanthen-9-one1,7-dihydroxyxanthen-9-one529-61-39H-Xanthen-9-one, 1,7-dihydroxy-CHEBI:4946CHEMBL389166eyxanthonepurrenone1,7-dihydroxy-9-xanthenoneAIDS415944C10061
Cross References
Trusted external identifiers retained for this final record.
Cas
529-61-3
Herb
HBIN026252HBIN002020
Npass
NPC18457
Tcmid
257306182
Tcmsp
MOL003358
Sym Map
SMIT05441
Pub Chem
5281631
Tcmbank
TCMBANKIN034055TCMBANKIN058179
Itcmdb Generated
ITX-INGREDIENT-73500EDB90C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.18389
Jy
2.27757
Bic
0.71941
Cic
0.70588
Phi
2.08941
Sic
0.8273
Log D
2.042
Sc 0
17
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
2.48
Chi 0
11.9912
Chi 1
8.1647
Chi 2
7.68259
In Ch I
InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
Mol Wt
228.203
Pmi X
68.8371
Cas Id
529-61-3
Energy
29.73
Sc 3 C
7
Sc 3 P
39
Smiles
c1([H])c([H])c(Oc(c([H])c([H])c(O[H])c2[H])c2C3=O)c3c(O[H])c1[H]
Zagreb
94
Chi 3 C
1.29735
Chi 3 P
6.63403
Chi V 0
8.67502
Chi V 1
5.04163
Chi V 2
3.76192
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
2.0618
Mol Log P
2.357400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.204
Chi 3 Ch
0
Dipole X
2.79222
Dipole Y
-1.12005
Dipole Z
-6e-05
Iac Mean
1.43962
In Ch Ikey
KDXFPEKLLFWHMN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
92.98292.98223906
Suppress
0
Tcm Name
美洲木苹果
Admet Bbb
-0.461
Chi V 3 C
0.44263
Chi V 3 P
2.65898
Es Sum D O
12.129
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
35.9907
Jurs Rasa
0.60511
Jurs Rncg
0.2387
Jurs Rncs
12.6349
Jurs Rpcg
0.29211
Jurs Rpcs
2.11657
Jurs Rpsa
0.39488
Jurs Sasa
370.002
Jurs Tasa
223.895
Jurs Tpsa
146.107
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
62.554
Shadow Xz
32.7411
Shadow Yz
19.5731
Shadow Nu
3.45718
Tcm Name2
MEI ZHOU MAN MI PING GUO
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3021.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.00849
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
19.011
Es Sum Ss O
5.491
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1637
Kappa 2 Am
3.4948
Kappa 3 Am
1.46989
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.936
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.949
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.352
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
-277.739
Jurs Dpsa 3
57.872
Jurs Fnsa 1
0.87532
Jurs Fnsa 2
-1.32338
Jurs Fnsa 3
-0.14382
Jurs Fpsa 1
0.12467
Jurs Fpsa 2
0.0856
Jurs Fpsa 3
0.01259
Jurs Pnsa 1
323.87
Jurs Pnsa 2
-489.652
Jurs Pnsa 3
-53.2133
Jurs Ppsa 1
46.1315
Jurs Ppsa 3
4.65868
Jurs Wnsa 1
119.833
Jurs Wnsa 2
-181.172
Jurs Wnsa 3
-19.689
Jurs Wpsa 1
17.0687
Jurs Wpsa 3
1.72372
Num Pi Bonds
0
Tcm Name En
Mammee Apple
Admet Psa 2 D
67.861
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
1
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
2.48
Admet Ext Ppb
-1.72308
Drug Likeness
0.579
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
1
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
17
Rad Of Gyration
2.71867
Shadow Xyfrac
0.719
Shadow Xzfrac
0.8192
Shadow Yzfrac
0.77777
Strain Energy
31.08
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
228.042
Molecular Sasa
382.928
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7547
Shadow Ylength
7.40142
Shadow Zlength
3.40007
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Molecular Savol
343.771
Molecule Weight
228.21
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.30009
Admet Solubility
-3.132
Canonical Smiles
C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Herb Alias Names
529-61-31,7-dihydroxy-9H-xanthen-9-one1,7-Dihydroxyxanthone1,7-dihydroxyxanthen-9-oneeyxanthonepurrenoneCHEBI:49469H-Xanthen-9-one, 1,7-dihydroxy-CHEMBL389166
Minimized Energy
-1.35
Molecular Volume
161.2
Molecular Weight
228.2
Num Macro Chains
0
Molecular Formula
C13H8O4
Molecular Formula
C13H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.031
Admet Ext Hepatotoxic
2.80081
Admet Unknown Alog P98
0
Molecular Surface Area
204.56
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
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.314
Admet Ext Ppb Applicability#Md
10.127
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0593
Admet Ext Ppb Applicability#Mdpvalue
0.871665
Molecular Fractional Polar Surface Area
0.326
Admet Ext Hepatotoxic Applicability#Md
9.20499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.107194
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.35681