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Herb: 3Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7668
- Core Entity Id
- 11703
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxycoumarin
- Name En
- Pubchem Id
- 99477
- Smiles Canonical
- C1=CC2=C(C=CC(=O)O2)C=C1O
- Molecular Formula
- C9H6O3
- Molecular Weight
- 162.1440
- Inchikey
- CJIJXIFQYOPWTF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H
- Isomeric Smiles
- C1=CC2=C(C=CC(=O)O2)C=C1O
- Cas Id
- 6093-68-1
- Ob Score
- 15.8019
- 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
- 113.5300
- Alogp
- 1.6570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Hydroxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Hydroxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-hydroxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-hydroxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
162056-EP2284170A1
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxbenzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxycoumaran
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxycoumaran
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxycoumaran
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxycoumarin, 96%
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-2h-chromen-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-chromene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxycoumarine
Role
alias
Source
TCMBank
Preferred
No
Name
6093-68-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6093-68-1
Role
alias
Source
TCMBank
Preferred
No
Name
6093-68-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
642665_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AB0020969
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L40XA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q69WS
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AY79
Role
alias
Source
TCMBank
Preferred
No
Name
ACT03098
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-147533
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-31505
Role
alias
Source
TCMBank
Preferred
No
Name
AK-72788
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005258623
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-33624
Role
alias
Source
TCMBank
Preferred
No
Name
AS-17834
Role
alias
Source
TCMBank
Preferred
No
Name
AX8011539
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50327651
Role
alias
Source
TCMBank
Preferred
No
Name
BR-72788
Role
alias
Source
TCMBank
Preferred
No
Name
C-04167
Role
alias
Source
TCMBank
Preferred
No
Name
CC-22789
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL243263
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL243263
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL243263
Role
alias
Source
itcmdb_public
Preferred
No
Name
CJ-29698
Role
alias
Source
TCMBank
Preferred
No
Name
CJIJXIFQYOPWTF-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B2463
Role
alias
Source
TCMBank
Preferred
No
Name
DB-053747
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70209760
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1122284
Role
alias
Source
TCMBank
Preferred
No
Name
FR-2471
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0635972
Role
alias
Source
TCMBank
Preferred
No
Name
I14-7608
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10
Role
alias
Source
TCMBank
Preferred
No
Name
J-518781
Role
alias
Source
TCMBank
Preferred
No
Name
KB-73991
Role
alias
Source
TCMBank
Preferred
No
Name
KM0450
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000014WE
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6489847953
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00630040
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00630040
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00630040
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-770-792
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-226192
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-677227
Role
alias
Source
TCMBank
Preferred
No
Name
OR9098
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem11099
Role
alias
Source
TCMBank
Preferred
No
Name
RP02208
Role
alias
Source
TCMBank
Preferred
No
Name
SBB056309
Role
alias
Source
TCMBank
Preferred
No
Name
SC-26678
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL187709
Role
alias
Source
TCMBank
Preferred
No
Name
ST097006
Role
alias
Source
TCMBank
Preferred
No
Name
ST24029782
Role
alias
Source
TCMBank
Preferred
No
Name
TR-020997
Role
alias
Source
TCMBank
Preferred
No
Name
V2066
Role
alias
Source
TCMBank
Preferred
No
Name
VZ30776
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1757340
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT008438
Role
alias
Source
TCMBank
Preferred
No
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
162056-EP2284170A12H-1-Benzopyran-2-one, 6-hydroxy-6-Hydroxbenzopyran-2-one6-Hydroxy-2H-1-benzopyran-2-one6-Hydroxy-2H-chromen-2-one6-Hydroxycoumaran6-Hydroxycoumarin, 96%6-hydroxy coumarin6-hydroxy-2-chromenone6-hydroxy-2h-chromen-2-on6-hydroxy-chromene-2-one6-hydroxychromen-2-one6-hydroxycoumarine6093-68-1642665_ALDRICHAB0020969AC1L40XAAC1Q69WSACMC-1AY79ACT03098AIDS-147533AJ-31505AK-72788AKOS005258623ANW-33624AS-17834AX8011539BDBM50327651BR-72788C-04167CC-22789CHEMBL243263CJ-29698CJIJXIFQYOPWTF-UHFFFAOYSA-NCTK5B2463DB-053747DTXSID70209760FCH1122284FR-2471FT-0635972I14-7608InChI=1/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10J-518781KB-73991KM0450KS-000014WEMCULE-6489847953MFCD00630040MolPort-001-770-792NSC-226192NSC-677227OR9098PubChem11099RP02208SBB056309SC-26678SCHEMBL187709ST097006ST24029782TR-020997V2066VZ30776ZINC1757340ZX-AT008438桑叶SANG YEWhite Mulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
6093-68-1
Herb
HBIN012422
Npass
NPC163398
Tcmid
9944
Tcmsp
MOL003881
Sym Map
SMIT05887SMIT15829
Pub Chem
99477
Tcmbank
TCMBANKIN029026TCMBANKIN056131
Etcm Ingredient
6-Hydroxycoumarin
Itcmdb Generated
ITX-INGREDIENT-7E10D81B1EDCITX-INGREDIENT-083999FBFC3D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.4504
Jy
2.56263
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
5.75402
Chi 2
5.3566
In Ch I
InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H
Mol Wt
162.144
Pmi X
25.964
Cas Id
6093-68-1
Energy
17.69
Sc 3 C
4
Sc 3 P
22
Smiles
C1=CC2=C(C=CC(=O)O2)C=C1O
Zagreb
62
Chi 3 C
0.91068
Chi 3 P
4.13741
Chi V 0
6.15046
Chi V 1
3.48469
Chi V 2
2.47656
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.8595
Mol Log P
1.4986
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.317
Chi 3 Ch
0
Dipole X
-3.91694
Dipole Y
-1.37036
Dipole Z
0.00039
Iac Mean
1.45914
In Ch Ikey
CJIJXIFQYOPWTF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.80192515.8019251415.802
Suppress
1
Tcm Name
桑叶
Admet Bbb
-0.386
Chi V 3 C
0.2649
Chi V 3 P
1.60289
Es Sum D O
10.739
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
0.57202
Jurs Rncg
0.35326
Jurs Rncs
18.4711
Jurs Rpcg
0.61093
Jurs Rpcs
5.60719
Jurs Rpsa
0.42797
Jurs Sasa
304.849
Jurs Tasa
174.382
Jurs Tpsa
130.467
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.6047
Shadow Xz
28.7189
Shadow Yz
18.0206
Shadow Nu
3.11018
Tcm Name2
SANG YE
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4019.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.14972
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
9.079
Es Sum Ss O
4.849
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.21265
Kappa 2 Am
2.54882
Kappa 3 Am
1.30693
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
4.578
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.367
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.933
Es Sum Dss C
-0.382
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
-181.671
Jurs Dpsa 3
45.2639
Jurs Fnsa 1
0.79796
Jurs Fnsa 2
-0.81523
Jurs Fnsa 3
-0.13438
Jurs Fpsa 1
0.20203
Jurs Fpsa 2
0.09604
Jurs Fpsa 3
0.0141
Jurs Pnsa 1
243.26
Jurs Pnsa 2
-248.52
Jurs Pnsa 3
-40.9633
Jurs Ppsa 1
61.5892
Jurs Ppsa 3
4.30061
Jurs Wnsa 1
74.1577
Jurs Wnsa 2
-75.7612
Jurs Wnsa 3
-12.4876
Jurs Wpsa 1
18.7754
Jurs Wpsa 3
1.31104
Num Pi Bonds
0
Tcm Name En
White Mulberry
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
-4.71435
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
2.05072
Shadow Xyfrac
0.63817
Shadow Xzfrac
0.79874
Shadow Yzfrac
0.78431
Strain Energy
18.32
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
10.5748
Shadow Ylength
6.75759
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
C1=CC2=C(C=CC(=O)O2)C=C1O
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
-4.72162
Admet Solubility
-2.178
Canonical Smiles
C1=CC2=C(C=CC(=O)O2)C=C1O
Herb Alias Names
6093-68-16-Hydroxy-2H-chromen-2-one6-hydroxychromen-2-one2H-1-Benzopyran-2-one, 6-hydroxy-6-hydroxy coumarin6-Hydroxycoumaran6-Hydroxy-2H-1-benzopyran-2-oneMFCD00630040CHEMBL243263
Minimized Energy
-0.63
Molecular Weight
162.030
Molecular Volume
113.53
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
5887.0
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
-1.602
Admet Ext Hepatotoxic
-1.94948
Admet Unknown Alog P98
0
Molecular Surface Area
150.89
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
11.0784
Fda Maximum Daily Dose (Fdamdd)
0.224
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.4069
Admet Ext Ppb Applicability#Mdpvalue
0.446039
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
9.40549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.254394
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.268592
Quantitative Estimate Of Drug Likeness（Qed）
0.597