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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6713
- Core Entity Id
- 10641
- Source Entity Count
- 1
- Preferred Name
- 5,7-dihydroxychromone
- Name En
- Pubchem Id
- 5281343
- Smiles Canonical
- O=c1ccoc2cc(O)cc(O)c12
- Molecular Formula
- C9H6O4
- Molecular Weight
- 178.1430
- Inchikey
- NYCXYKOXLNBYID-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
- Isomeric Smiles
- C1=COC2=CC(=CC(=C2C1=O)O)O
- Cas Id
- 31721-94-5
- Ob Score
- 26.0405
- Mol Logp
- 1.2042
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6350
- Polar Surface Area
- 66.7600
- Molecular Volume
- 125.1900
- Alogp
- 0.9040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dihydroxychromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-Dihydroxychromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dihydroxychromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-dihydroxychromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxychromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
水红花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fructus Polygoni Orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
31721-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
31721-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-4-chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-4-chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C09001
Role
alias
Source
HERB_v2
Preferred
No
Name
C09001
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2007
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3604316
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3604316
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
桑叶;水飞蓟;南投秋海棠;落花生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE;SHUI FEI JI;NAN TOU QIU HAI TANG;LUO HUA SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Leaf;St. Marys;Nantou Begonia*;Peanut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3455AB
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1438
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6025
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYDJ
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-55880
Role
alias
Source
TCMBank
Preferred
No
Name
AK-88917
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015999181
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-44157
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50115096
Role
alias
Source
TCMBank
Preferred
No
Name
BG00908758
Role
alias
Source
TCMBank
Preferred
No
Name
BG01504926
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4G7632
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30185617
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1155434
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0686568
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-008-155-942
Role
alias
Source
TCMBank
Preferred
No
Name
N2172
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100396
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1860859
Role
alias
Source
TCMBank
Preferred
No
Name
ST2405978
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6119185
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水红花子Fructus Polygoni Orientalis31721-94-54H-1-Benzopyran-4-one, 5,7-dihydroxy-5,7-Dihydroxy-4-chromone5,7-Dihydroxy-4H-1-benzopyran-4-one5,7-Dihydroxy-4H-chromen-4-one5,7-dihydroxychromen-4-oneC09001CHEBI:2007CHEMBL36043168.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal桑叶;水飞蓟;南投秋海棠;落花生SANG YE;SHUI FEI JI;NAN TOU QIU HAI TANG;LUO HUA SHENGWhite Mulberry Leaf;St. Marys;Nantou Begonia*;Peanut3455AB4CN-14385,7-dihydroxy-4-chromenoneAC-6025AC1NQYDJAJ-55880AK-88917AKOS015999181ANW-44157BDBM50115096BG00908758BG01504926CTK4G7632DTXSID30185617FCH1155434FT-0686568MolPort-008-155-942N2172Q-100396SCHEMBL1860859ST2405978ZINC6119185
Cross References
Trusted external identifiers retained for this final record.
Cas
31721-94-5
Herb
HBIN011302HBIN011303
Npass
NPC185497
Tcmid
429575788
Tcmsp
MOL005982MOL007453
Sym Map
SMIT01188
Tcm Id
20860
Pub Chem
5281343
Tcmbank
TCMBANKIN030160TCMBANKIN050949TCMBANKIN058446
Etcm Ingredient
5,7-Dihydroxychromone
Itcmdb Generated
ITX-INGREDIENT-AAB42314AE0AITX-INGREDIENT-E813ED79C48FITX-INGREDIENT-4D8D4498CFEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.56869
Jy
2.70955
Bic
0.79868
Cic
0.30769
Phi
1.73369
Sic
0.91684
Log D
0.883
Sc 0
13
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
0.904
Chi 0
9.42228
Chi 1
6.18154
Chi 2
5.79947
In Ch I
InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
Mol Wt
178.143
Pmi X
58.9872
Cas Id
31721-94-5
Energy
18.59
Sc 3 C
5
Sc 3 P
26
Smiles
c1(O[H])c([H])c(OC([H])=C([H])C2=O)c2c(O[H])c1[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.03785
Chi 3 P
4.57211
Chi V 0
6.52032
Chi V 1
3.61787
Chi V 2
2.62288
C Count
9
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.77514
Mol Log P
1.2042
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.751
Chi 3 Ch
0
Dipole X
0.45135
Dipole Y
3.63692
Dipole Z
0.00079
Iac Mean
1.50902
In Ch Ikey
NYCXYKOXLNBYID-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.0405408426.041
Suppress
0
Tcm Name
水红花子
Admet Bbb
-0.948
Chi V 3 C
0.31943
Chi V 3 P
1.72694
Es Sum D O
11.209
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
2
Iac Total
28.6715
Jurs Rasa
0.52323
Jurs Rncg
0.27166
Jurs Rncs
13.9719
Jurs Rpcg
0.32278
Jurs Rpcs
2.41678
Jurs Rpsa
0.47676
Jurs Sasa
307.888
Jurs Tasa
161.098
Jurs Tpsa
146.79
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
48.7998
Shadow Xz
26.2129
Shadow Yz
20.4004
Shadow Nu
2.84077
Tcm Name2
SANG YE;SHUI FEI JI;NAN TOU QIU HAI TANG;LUO HUA SHENG
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/水红花子/Structure/5,7-dihydroxychromone.mol2
Reference
658, 4267
Chi V 3 Ch
0
Dipole Mag
3.66482
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
18.392
Es Sum Ss O
4.934
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.12392
Kappa 2 Am
2.77428
Kappa 3 Am
1.26699
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.37
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.159
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.419
Es Sum Dss C
-0.335
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
-99.6926
Jurs Dpsa 3
55.4393
Jurs Fnsa 1
0.66189
Jurs Fnsa 2
-0.87889
Jurs Fnsa 3
-0.16084
Jurs Fpsa 1
0.3381
Jurs Fpsa 2
0.20178
Jurs Fpsa 3
0.01922
Jurs Pnsa 1
203.79
Jurs Pnsa 2
-270.597
Jurs Pnsa 3
-49.5206
Jurs Ppsa 1
104.098
Jurs Ppsa 3
5.91867
Jurs Wnsa 1
62.7447
Jurs Wnsa 2
-83.3136
Jurs Wnsa 3
-15.2468
Jurs Wpsa 1
32.0505
Jurs Wpsa 3
1.82229
Num Pi Bonds
0
Tcm Name En
Fructus Polygoni Orientalis
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
0.904
Admet Ext Ppb
-7.01626
Drug Likeness
0.635
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
6
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.08235
Shadow Xyfrac
0.65253
Shadow Xzfrac
0.79818
Shadow Yzfrac
0.77492
Strain Energy
18.99
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
178.027
Molecular Sasa
327.409
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.65881
Shadow Ylength
7.74263
Shadow Zlength
3.40006
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=COC2=CC(=CC(=C2C1=O)O)O
Molecular Savol
294.341
Molecule Weight
178.15
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.22433
Admet Solubility
-1.319
Canonical Smiles
C1=COC2=CC(=CC(=C2C1=O)O)O
Herb Alias Names
31721-94-55,7-Dihydroxy-4H-chromen-4-one5,7-dihydroxychromen-4-one5,7-Dihydroxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 5,7-dihydroxy-CHEMBL36043165,7-Dihydroxy-4-chromoneC09001CHEBI:2007
Minimized Energy
-0.4
Molecular Weight
178.030
Molecular Volume
125.19
Molecular Weight
178.142
Molecule Formula
C9H6O4
Num Macro Chains
0
Molecular Formula
C9H6O4
Molecular Formula
C9H6O4
Molecular Formula
C9H6O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
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
-0.949
Admet Ext Hepatotoxic
0.97993
Admet Unknown Alog P98
0
Molecular Surface Area
162.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.368
Admet Ext Ppb Applicability#Md
10.6098
Fda Maximum Daily Dose (Fdamdd)
0.211
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6684
Admet Ext Ppb Applicability#Mdpvalue
0.685271
Molecular Fractional Polar Surface Area
0.41
Admet Ext Hepatotoxic Applicability#Md
9.58856
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000661
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.1997
Quantitative Estimate Of Drug Likeness（Qed）
0.635