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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8468
- Core Entity Id
- 12581
- Source Entity Count
- 1
- Preferred Name
- 7-methoxy-4'-hydroxyflavonol
- Name En
- Pubchem Id
- 5319452
- Smiles Canonical
- COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- UAESYLAPUNIHOF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-11-6-7-12-13(8-11)21-16(15(19)14(12)18)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9900
- Molecular Volume
- 206.8200
- Alogp
- 2.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxy-4'-hydroxyflavonol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-4'-hydroxyflavonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-methoxy-4'-hydroxyflavonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-4'-hydroxyflavonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Deoxyrhamnocitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Deoxyrhamnocitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
84638-53-9
Role
alias
Source
HERB_v2
Preferred
No
Name
84638-53-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3609294
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3609294
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111553
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111553
Role
alias
Source
itcmdb_public
Preferred
No
Name
云南甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one5-Deoxyrhamnocitrin84638-53-9CHEMBL3609294LMPK12111553云南甘草YUN NAN GAN CAOYunnan Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013316
Npass
NPC269652
Tcmid
13953
Pub Chem
5319452
Tcmbank
TCMBANKIN024757TCMBANKIN053115
Etcm Ingredient
7-Methoxy-4'-hydroxyflavonol
Itcmdb Generated
ITX-INGREDIENT-CF8F545F0A03ITX-INGREDIENT-4D034CEB258C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55851
Jx
2.00797
Jy
2.10602
Bic
0.71828
Cic
0.83379
Phi
3.40385
Sic
0.81016
Log D
1.222
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.34
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.149
In Ch I
InChI=1S/C16H12O5/c1-20-11-6-7-12-13(8-11)21-16(15(19)14(12)18)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3
Mol Wt
284.267
Pmi X
129.179
Energy
32.45
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
Zagreb
112
Chi 3 C
1.48319
Chi 3 P
8.14814
Chi V 0
11.1606
Chi V 1
6.23135
Chi V 2
4.51788
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.879800000000002
Sc 3 Ch
0
Alog P Mr
76.809
Chi 3 Ch
0
Dipole X
2.44863
Dipole Y
5.06906
Dipole Z
-0.00019
Iac Mean
1.44957
In Ch Ikey
UAESYLAPUNIHOF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
云南甘草
Admet Bbb
-0.646
Chi V 3 C
0.51496
Chi V 3 P
3.20507
Es Sum D O
12.188
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.63836
Jurs Rncg
0.19034
Jurs Rncs
9.83023
Jurs Rpcg
0.26057
Jurs Rpcs
1.951
Jurs Rpsa
0.36163
Jurs Sasa
457.426
Jurs Tasa
292.005
Jurs Tpsa
165.421
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.2945
Shadow Xz
39.3744
Shadow Yz
26.835
Shadow Nu
4.13751
Tcm Name2
YUN NAN GAN CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5411.mol2
Reference
1330
Chi V 3 Ch
0
Dipole Mag
5.62949
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
19.34
Es Sum Ss O
10.726
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.38957
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.756
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.721
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.916
Es Sum S Ch3
1.514
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.213
Jurs Dpsa 3
67.823
Jurs Fnsa 1
0.7418
Jurs Fnsa 2
-1.40659
Jurs Fnsa 3
-0.12966
Jurs Fpsa 1
0.25819
Jurs Fpsa 2
0.21855
Jurs Fpsa 3
0.01861
Jurs Pnsa 1
339.32
Jurs Pnsa 2
-643.408
Jurs Pnsa 3
-59.3075
Jurs Ppsa 1
118.106
Jurs Ppsa 3
8.51547
Jurs Wnsa 1
155.214
Jurs Wnsa 2
-294.312
Jurs Wnsa 3
-27.1288
Jurs Wpsa 1
54.0249
Jurs Wpsa 3
3.8952
Num Pi Bonds
0
Tcm Name En
Yunnan Licorice
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.34
Admet Ext Ppb
-1.38945
Drug Likeness
0.756
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.28023
Shadow Xyfrac
0.58378
Shadow Xzfrac
0.82316
Shadow Yzfrac
0.80725
Strain Energy
32.61
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
284.068
Molecular Sasa
457.71
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0681
Shadow Ylength
9.77678
Shadow Zlength
3.40012
Admet Bbb Level
3
Isomeric Smiles
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
Molecular Savol
407.569
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.41749
Admet Solubility
-3.164
Canonical Smiles
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
Herb Alias Names
5-Deoxyrhamnocitrin3-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-oneCHEMBL3609294LMPK1211155384638-53-9
Minimized Energy
-0.16
Molecular Weight
284.070
Molecular Volume
206.82
Molecular Weight
284.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.085
Admet Ext Hepatotoxic
1.51491
Admet Unknown Alog P98
0
Molecular Surface Area
270.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.276
Admet Ext Ppb Applicability#Md
10.4238
Fda Maximum Daily Dose (Fdamdd)
0.154
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.92455
Admet Ext Ppb Applicability#Mdpvalue
0.767852
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.92111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.130307
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.10637
Quantitative Estimate Of Drug Likeness（Qed）
0.756