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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16184
- Core Entity Id
- 21158
- Source Entity Count
- 1
- Preferred Name
- Daphnetin-7-methyl ether
- Name En
- Pubchem Id
- 146487
- Smiles Canonical
- COC1=C(C2=C(C=C1)C=CC(=O)O2)O
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- KIGCGZUAVODHMD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C=CC(=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5072
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- 55.7600
- Molecular Volume
- 140.6200
- Alogp
- 1.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphnetin-7-methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphnetin-7-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphnetin-7-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
daphnetin-7-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19492-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
19492-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-hydroxy-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-hydroxy-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-8-hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-7-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnetin-7-methylether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnetin-7-methylether
Role
alias
Source
HERB_v2
Preferred
No
Name
Herniarin, 8-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Herniarin, 8-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
八仙花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Hydrangea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19492-03-62H-1-Benzopyran-2-one, 8-hydroxy-7-methoxy-7-methoxy-8-hydroxycoumarin8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one8-Hydroxy-7-methoxycoumarin8-hydroxy-7-methoxy-2H-chromen-2-one8-hydroxy-7-methoxychromen-2-oneDaphnetin-7-methyletherHerniarin, 8-hydroxy-八仙花BA XIAN HUALargeleaf Hydrangea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022678
Npass
NPC21145
Tcmid
4646
Pub Chem
146487
Tcmbank
TCMBANKIN032323TCMBANKIN055595
Etcm Ingredient
Daphnetin-7-methyl ether
Itcmdb Generated
ITX-INGREDIENT-3EB369E76BBFITX-INGREDIENT-4C477262A0BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.46663
Jy
2.61737
Bic
0.81483
Cic
0.28571
Phi
2.16638
Sic
0.92495
Log D
1.641
Sc 0
14
Sc 1
15
Sc 2
21
Alog P
1.641
Chi 0
10.1294
Chi 1
6.71954
Chi 2
5.94695
In Ch I
InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3
Mol Wt
192.17
Pmi X
45.291
Energy
17.55
Sc 3 C
5
Sc 3 P
28
Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)O
Zagreb
72
Chi 3 C
0.95054
Chi 3 P
5.16183
Chi V 0
7.48135
Chi V 1
4.01971
Chi V 2
2.78921
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.0204
Mol Log P
1.5072
Sc 3 Ch
0
Alog P Mr
49.781
Chi 3 Ch
0
Dipole X
3.28566
Dipole Y
2.32913
Dipole Z
0.00161
Iac Mean
1.49491
In Ch Ikey
KIGCGZUAVODHMD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
八仙花
Admet Bbb
-0.533
Chi V 3 C
0.2973
Chi V 3 P
1.94646
Es Sum D O
10.916
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
32.8882
Jurs Rasa
0.60267
Jurs Rncg
0.26209
Jurs Rncs
11.4015
Jurs Rpcg
0.40375
Jurs Rpcs
3.70564
Jurs Rpsa
0.39732
Jurs Sasa
341.847
Jurs Tasa
206.022
Jurs Tpsa
135.825
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
53.7096
Shadow Xz
31.5088
Shadow Yz
19.481
Shadow Nu
3.33702
Tcm Name2
BA XIAN HUA
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1910.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.02746
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
9.616
Es Sum Ss O
9.73
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.08023
Kappa 2 Am
3.34015
Kappa 3 Am
1.49474
Num Hdonors
1
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
3.313
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.939
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.883
Es Sum Dss C
-0.499
Es Sum S Ch3
1.432
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-80.0322
Jurs Dpsa 3
50.8267
Jurs Fnsa 1
0.61705
Jurs Fnsa 2
-0.83849
Jurs Fnsa 3
-0.12432
Jurs Fpsa 1
0.38294
Jurs Fpsa 2
0.27556
Jurs Fpsa 3
0.02437
Jurs Pnsa 1
210.939
Jurs Pnsa 2
-286.635
Jurs Pnsa 3
-42.4952
Jurs Ppsa 1
130.907
Jurs Ppsa 3
8.3315
Jurs Wnsa 1
72.1089
Jurs Wnsa 2
-97.9851
Jurs Wnsa 3
-14.5268
Jurs Wpsa 1
44.7502
Jurs Wpsa 3
2.84809
Num Pi Bonds
0
Tcm Name En
Largeleaf Hydrangea
Admet Psa 2 D
55.976
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
2
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
1
Admet Alog P98
1.641
Admet Ext Ppb
-3.36856
Drug Likeness
0.695
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
1
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
11
Organic Count
14
Rad Of Gyration
2.26012
Shadow Xyfrac
0.64011
Shadow Xzfrac
0.81676
Shadow Yzfrac
0.77477
Strain Energy
18.71
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
192.042
Molecular Sasa
353.96
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3461
Shadow Ylength
7.39515
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)O
Molecular Savol
316.027
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.66082
Admet Solubility
-2.307
Canonical Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)O
Herb Alias Names
19492-03-68-Hydroxy-7-methoxycoumarin8-hydroxy-7-methoxy-2H-chromen-2-one8-hydroxy-7-methoxychromen-2-oneDaphnetin-7-methyletherDaphnetin 7-methyl ether8-Hydroxy-7-methoxy-2H-1-benzopyran-2-oneHerniarin, 8-hydroxy-2H-1-Benzopyran-2-one, 8-hydroxy-7-methoxy-7-methoxy-8-hydroxycoumarin
Minimized Energy
-1.16
Molecular Weight
192.040
Molecular Volume
140.62
Molecular Weight
192.17 g/mol
Num Macro Chains
0
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.66
Admet Ext Hepatotoxic
-3.04413
Admet Unknown Alog P98
0
Molecular Surface Area
186.22
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
11.8092
Fda Maximum Daily Dose (Fdamdd)
0.062
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5589
Admet Ext Ppb Applicability#Mdpvalue
0.141681
Molecular Fractional Polar Surface Area
0.299
Admet Ext Hepatotoxic Applicability#Md
9.25117
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007442
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.335464
Quantitative Estimate Of Drug Likeness（Qed）
0.695