Relationship Network
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7023
- Core Entity Id
- 10987
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxycoumarin
- Name En
- Pubchem Id
- 5318179
- Smiles Canonical
- C1=CC(=C2C=CC(=O)OC2=C1)O
- Molecular Formula
- C9H6O3
- Molecular Weight
- 162.1440
- Inchikey
- CDHSCTCRBLLCBJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5,10H
- Isomeric Smiles
- C1=CC(=C2C=CC(=O)OC2=C1)O
- Cas Id
- 6093-67-0
- Ob Score
- 19.0537
- Mol Logp
- 1.4986
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5970
- Polar Surface Area
- 46.5300
- Molecular Volume
- 112.5000
- Alogp
- 1.6570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Hydroxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 5-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 5-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one,5-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
32942-76-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
32942-76-0
Role
alias
Source
TCMBank
Preferred
No
Name
32942-76-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5H-1-Benzopyran-5-one, 2-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6093-67-0
Role
alias
Source
TCMBank
Preferred
No
Name
6093-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6093-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWGZ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025399392
Role
alias
Source
TCMBank
Preferred
No
Name
CDHSCTCRBLLCBJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL452422
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452422
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL452422
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5B2462
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 5-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin, 5-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 5-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60209759
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL450134
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL450134
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL450134
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8491671
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14443521
Role
alias
Source
TCMBank
Preferred
No
Name
桑叶; 中国绣球
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE; ZHONG GUO XIU QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Leaf; White Mulberry; Chinese Hydrangea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 5-hydroxy-2H-1-Benzopyran-2-one,5-hydroxy-32942-76-05-Hydroxy-2H-1-benzopyran-2-one5-hydroxy-2-chromenone5-hydroxy-2H-chromen-2-one5-hydroxychromen-2-one5H-1-Benzopyran-5-one, 2-hydroxy-6093-67-0AC1NSWGZAKOS025399392CDHSCTCRBLLCBJ-UHFFFAOYSA-NCHEMBL452422CTK5B2462Coumarin, 5-hydroxy-DTXSID60209759SCHEMBL450134SCHEMBL8491671ZINC14443521桑叶; 中国绣球SANG YE; ZHONG GUO XIU QIUWhite Mulberry Leaf; White Mulberry; Chinese Hydrangea
Cross References
Trusted external identifiers retained for this final record.
Cas
6093-67-0
Herb
HBIN011680
Tcmid
9943
Tcmsp
MOL003880
Sym Map
SMIT05886SMIT15828
Pub Chem
5318179
Tcmbank
TCMBANKIN019580TCMBANKIN053614
Etcm Ingredient
5-Hydroxycoumarin
Itcmdb Generated
ITX-INGREDIENT-C68A9E006268ITX-INGREDIENT-DA909D83A66A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.50865
Jy
2.6269
Bic
0.77978
Cic
0.33333
Phi
1.53198
Sic
0.90701
Log D
1.656
Sc 0
12
Sc 1
13
Sc 2
18
Alog P
1.657
Chi 0
8.55204
Chi 1
5.77085
Chi 2
5.25034
In Ch I
InChI=1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5,10H
Mol Wt
162.144
Pmi X
38.7612
Cas Id
6093-67-0
Energy
17.51
Sc 3 C
4
Sc 3 P
23
Smiles
C1=CC(=C2C=CC(=O)OC2=C1)O
Zagreb
62
Chi 3 C
0.82712
Chi 3 P
4.26869
Chi V 0
6.15046
Chi V 1
3.49067
Chi V 2
2.44338
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
1.498599999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.317
Chi 3 Ch
0
Dipole X
-2.7478
Dipole Y
0.35092
Dipole Z
0.0002
Iac Mean
1.45914
In Ch Ikey
CDHSCTCRBLLCBJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.053729719.0537319.054
Suppress
1
Tcm Name
桑叶; 中国绣球
Admet Bbb
-0.386
Chi V 3 C
0.24375
Chi V 3 P
1.63973
Es Sum D O
10.746
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
1
Iac Total
26.2647
Jurs Rasa
0.58828
Jurs Rncg
0.34065
Jurs Rncs
15.4028
Jurs Rpcg
0.56453
Jurs Rpcs
5.1813
Jurs Rpsa
0.41171
Jurs Sasa
299.71
Jurs Tasa
176.314
Jurs Tpsa
123.396
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.7194
Shadow Xz
25.6076
Shadow Yz
18.8648
Shadow Nu
2.77365
Tcm Name2
SANG YE; ZHONG GUO XIU QIU
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4020.mol2
Reference
6, 3069
Chi V 3 Ch
0
Dipole Mag
2.77011
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
9.3
Es Sum Ss O
4.826
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.21265
Kappa 2 Am
2.54882
Kappa 3 Am
1.18846
Num Hdonors
1
Num Chains
2
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
4.804
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.079
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.817
Es Sum Dss C
-0.41
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
-177.015
Jurs Dpsa 3
44.0957
Jurs Fnsa 1
0.7953
Jurs Fnsa 2
-0.84094
Jurs Fnsa 3
-0.13207
Jurs Fpsa 1
0.20469
Jurs Fpsa 2
0.10531
Jurs Fpsa 3
0.01506
Jurs Pnsa 1
238.362
Jurs Pnsa 2
-252.037
Jurs Pnsa 3
-39.5799
Jurs Ppsa 1
61.3477
Jurs Ppsa 3
4.51574
Jurs Wnsa 1
71.4395
Jurs Wnsa 2
-75.5379
Jurs Wnsa 3
-11.8625
Jurs Wpsa 1
18.3865
Jurs Wpsa 3
1.35341
Num Pi Bonds
0
Tcm Name En
White Mulberry Leaf; White Mulberry; Chinese Hydrangea
Admet Psa 2 D
47.046
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
1
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
3
Num H Donors
1
Admet Alog P98
1.657
Admet Ext Ppb
-3.86744
Drug Likeness
0.597
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.99821
Shadow Xyfrac
0.68229
Shadow Xzfrac
0.79861
Shadow Yzfrac
0.78086
Strain Energy
18.27
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
162.032
Molecular Sasa
317.774
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.43069
Shadow Ylength
7.10537
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=C2C=CC(=O)OC2=C1)O
Molecular Savol
285.209
Molecule Weight
162.15
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.05916
Admet Solubility
-2.17
Canonical Smiles
C1=CC(=C2C=CC(=O)OC2=C1)O
Herb Alias Names
6093-67-02H-1-Benzopyran-2-one, 5-hydroxy-5-hydroxychromen-2-one5-hydroxy-2H-chromen-2-one5-Hydroxy-2H-1-benzopyran-2-one32942-76-0Coumarin, 5-hydroxy-SCHEMBL450134CHEMBL452422
Minimized Energy
-0.76
Molecular Weight
162.030
Molecular Volume
112.5
Molecular Weight
162.14
Molecule Formula
C9H6O3
Num Macro Chains
0
Molecular Formula
C9H6O3
Molecular Formula
C9H6O3
Molecular Formula
C9H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5886.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.557
Admet Ext Hepatotoxic
0.084179
Admet Unknown Alog P98
0
Molecular Surface Area
150.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
11.3352
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4971
Admet Ext Ppb Applicability#Mdpvalue
0.319679
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
10.0365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.053779
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083151
Quantitative Estimate Of Drug Likeness（Qed）
0.597