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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4514
- Core Entity Id
- 8207
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxycoumarin
- Name En
- Pubchem Id
- 13650
- Smiles Canonical
- C1=CC=C2C(=C1)C=C(C(=O)O2)O
- Molecular Formula
- C9H6O3
- Molecular Weight
- 162.1440
- Inchikey
- MJKVTPMWOKAVMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
- Isomeric Smiles
- C1=CC=C2C(=C1)C=C(C(=O)O2)O
- Cas Id
- Ob Score
- 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
- 1.3620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-hydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one,3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
3 Hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3 Hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2h-1-benzopyran-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-coumari
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3767AF
Role
alias
Source
TCMBank
Preferred
No
Name
43070-85-5
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-01-00376 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
939-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
939-19-5
Role
alias
Source
TCMBank
Preferred
No
Name
939-19-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L226O
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-19764
Role
alias
Source
TCMBank
Preferred
No
Name
AK402949
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015916452
Role
alias
Source
TCMBank
Preferred
No
Name
AN-829/40355682
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50206007
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K92019075-001-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0128032
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002834
Role
alias
Source
TCMBank
Preferred
No
Name
C-57780
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39664
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:113542
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL150372
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARIN, 3-HYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D2829
Role
alias
Source
TCMBank
Preferred
No
Name
DB-057448
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50239863
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006956
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-355-3
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1121318
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0633159
Role
alias
Source
TCMBank
Preferred
No
Name
I14-49948
Role
alias
Source
TCMBank
Preferred
No
Name
KB-32192
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001900
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000956
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003524
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006092
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002334
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002132
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000956
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55208
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4074896000
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017490
Role
alias
Source
TCMBank
Preferred
No
Name
MJKVTPMWOKAVMS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-770-794
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095536-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095536-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178445-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC74691
Role
alias
Source
TCMBank
Preferred
No
Name
OR9103
Role
alias
Source
TCMBank
Preferred
No
Name
RQX0CMD9PN
Role
alias
Source
TCMBank
Preferred
No
Name
SBB056328
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL76090
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066523.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000669
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM211538
Role
alias
Source
TCMBank
Preferred
No
Name
ST50331499
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000860
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000805
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001267
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001576
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000232
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000476
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-RQX0CMD9PN
Role
alias
Source
TCMBank
Preferred
No
Name
ZB010813
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC336205
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT008439
Role
alias
Source
TCMBank
Preferred
No
Name
aurora ka-3736
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxycoumarin, 3-
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxyphenylpyruvic acid lactone
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.
2,3-dihydroxycoumarin2H-1-Benzopyran-2-one, 3-hydroxy-2H-1-Benzopyran-2-one, 3-hydroxy- (9CI)2H-1-Benzopyran-2-one, hydroxy-2H-1-Benzopyran-2-one,3-hydroxy-3 Hydroxycoumarin3-Hydroxy-2-benzopyrone3-Hydroxy-2H-1-benzopyran-2-one3-hydroxy-2H-chromen-2-one3-hydroxy-2h-1-benzopyran-2-on3-hydroxy-coumari3-hydroxy-coumarin3-hydroxychromen-2-one3767AF43070-85-55-18-01-00376 (Beilstein Handbook Reference)939-19-5AC1L226OAJ-19764AK402949AKOS015916452AN-829/40355682BDBM50206007BRD-K92019075-001-02-0BRN 0128032BSPBio_002834C-57780CCG-39664CHEBI:113542CHEMBL150372COUMARIN, 3-HYDROXY-CTK1D2829DB-057448DTXSID50239863DivK1c_006956EINECS 213-355-3FCH1121318FT-0633159I14-49948KB-32192KBio1_001900KBio2_000956KBio2_003524KBio2_006092KBio3_002334KBioGR_002132KBioSS_000956LS-55208MCULE-4074896000MFCD00017490MJKVTPMWOKAVMS-UHFFFAOYSA-NMolPort-001-770-794NCGC00095536-01NCGC00095536-02NCGC00178445-01NSC74691OR9103RQX0CMD9PNSBB056328SCHEMBL76090SDCCGMLS-0066523.P001SPBio_000669SPECTRUM211538ST50331499SpecPlus_000860Spectrum2_000805Spectrum3_001267Spectrum4_001576Spectrum5_000232Spectrum_000476UNII-RQX0CMD9PNZB010813ZINC336205ZX-AT008439aurora ka-3736hydroxy-2H-chromen-2-onehydroxycoumarinhydroxycoumarin, 3-o-Hydroxyphenylpyruvic acid lactone桑叶SANG YEWhite Mulberry
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008705
Npass
NPC266116
Tcmid
9941
Sym Map
SMIT15826
Pub Chem
13650
Tcmbank
TCMBANKIN022793TCMBANKIN056129
Etcm Ingredient
3-Hydroxycoumarin
Itcmdb Generated
ITX-INGREDIENT-5A054DB86892ITX-INGREDIENT-AD32FB497FC8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.47251
Jy
2.59272
Bic
0.77978
Cic
0.33333
Phi
1.53198
Sic
0.90701
Log D
0.662
Sc 0
12
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
1.362
Chi 0
8.55204
Chi 1
5.77085
Chi 2
5.23058
In Ch I
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
Mol Wt
162.144
Pmi X
32.9404
Energy
17.66
Sc 3 C
4
Sc 3 P
23
Smiles
C1=CC=C2C(=C1)C=C(C(=O)O2)O
Zagreb
62
Chi 3 C
0.80473
Chi 3 P
4.38697
Chi V 0
6.15046
Chi V 1
3.49067
Chi V 2
2.45692
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
1.4986
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.229
Chi 3 Ch
0
Dipole X
-0.44711
Dipole Y
0.43464
Dipole Z
0.00014
Iac Mean
1.45914
In Ch Ikey
MJKVTPMWOKAVMS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
桑叶
Admet Bbb
-0.478
Chi V 3 C
0.24847
Chi V 3 P
1.62302
Es Sum D O
10.816
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
0.59689
Jurs Rncg
0.32172
Jurs Rncs
15.3744
Jurs Rpcg
0.5651
Jurs Rpcs
5.18651
Jurs Rpsa
0.4031
Jurs Sasa
301.86
Jurs Tasa
180.179
Jurs Tpsa
121.681
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.3778
Shadow Xz
25.3054
Shadow Yz
16.3098
Shadow Nu
2.73139
Tcm Name2
SANG YE
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4017.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.62354
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
9.011
Es Sum Ss O
4.786
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
7.012
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.203
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.39
Es Sum Dss C
-1.054
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
-243.894
Jurs Dpsa 3
45.9112
Jurs Fnsa 1
0.90398
Jurs Fnsa 2
-0.99891
Jurs Fnsa 3
-0.13646
Jurs Fpsa 1
0.09601
Jurs Fpsa 2
0.05453
Jurs Fpsa 3
0.01563
Jurs Pnsa 1
272.877
Jurs Pnsa 2
-301.529
Jurs Pnsa 3
-41.1916
Jurs Ppsa 1
28.9831
Jurs Ppsa 3
4.71957
Jurs Wnsa 1
82.3706
Jurs Wnsa 2
-91.0197
Jurs Wnsa 3
-12.4341
Jurs Wpsa 1
8.74885
Jurs Wpsa 3
1.42465
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
1.362
Admet Ext Ppb
-1.1187
Drug Likeness
0.597
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
2.10962
Shadow Xyfrac
0.7886
Shadow Xzfrac
0.80141
Shadow Yzfrac
0.77419
Strain Energy
18.31
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
315.522
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.28687
Shadow Ylength
6.19602
Shadow Zlength
3.40004
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C=C(C(=O)O2)O
Molecular Savol
282.33
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.85998
Admet Solubility
-1.925
Canonical Smiles
C1=CC=C2C(=C1)C=C(C(=O)O2)O
Herb Alias Names
939-19-53-hydroxy-2H-chromen-2-one3-hydroxychromen-2-one3-Hydroxy-2-benzopyrone3 Hydroxycoumarinhydroxycoumarin2H-1-Benzopyran-2-one, 3-hydroxy-3-Hydroxy-2H-1-benzopyran-2-one3-Hydroxy-chromen-2-one
Minimized Energy
-0.65
Molecular Weight
162.030
Molecular Volume
113.53
Molecular Weight
162.14 g/mol
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
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
-1.746
Admet Ext Hepatotoxic
-1.8795
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
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.269
Admet Ext Ppb Applicability#Md
10.4384
Fda Maximum Daily Dose (Fdamdd)
0.063
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1165
Admet Ext Ppb Applicability#Mdpvalue
0.76181
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
10.0969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.098419
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.072702
Quantitative Estimate Of Drug Likeness（Qed）
0.597