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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7131
- Core Entity Id
- 11108
- Source Entity Count
- 1
- Preferred Name
- 5-methylmyricetin
- Name En
- Pubchem Id
- 5319731
- Smiles Canonical
- COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
- Molecular Formula
- C16H12O8
- Molecular Weight
- 332.2640
- Inchikey
- DDVGNSDGGWHPQZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9966
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4490
- Polar Surface Area
- 136.6800
- Molecular Volume
- 234.6100
- Alogp
- 1.6140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methylmyricetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methylmyricetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methylmyricetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methylmyricetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19077-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19077-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Methylmyricetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methylmyricetin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196345
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4470965
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4470965
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201029314
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201029314
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112555
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112555
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 5-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 5-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4639638
Role
alias
Source
HERB_v2
Preferred
No
Name
Q4639638
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12640011
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12640011
Role
alias
Source
HERB_v2
Preferred
No
Name
映山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19077-84-03,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5-O-MethylmyricetinCHEBI:196345CHEMBL4470965DTXSID201029314LMPK12112555Myricetin 5-methyl etherQ4639638SCHEMBL12640011映山红YING SHAN HONGKorean Rhododendron
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011815
Npass
NPC153441
Tcmid
14601
Pub Chem
5319731
Tcmbank
TCMBANKIN001691TCMBANKIN054263
Etcm Ingredient
5-Methylmyricetin
Itcmdb Generated
ITX-INGREDIENT-B27176C40103ITX-INGREDIENT-4C88A4456329
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60122
Jx
2.08949
Jy
2.21636
Bic
0.70786
Cic
0.98373
Phi
4.03231
Sic
0.78544
Log D
0.57
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
1.614
Chi 0
17.5935
Chi 1
11.3286
Chi 2
10.7453
In Ch I
InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3
Mol Wt
332.264
Pmi X
152.238
Energy
34.18
Sc 3 C
11
Sc 3 P
54
Smiles
COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
Zagreb
130
Chi 3 C
2.08462
Chi 3 P
9.4597
Chi V 0
12.2702
Chi V 1
6.65218
Chi V 2
4.99318
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.48559
Mol Log P
1.996600000000001
Sc 3 Ch
0
Alog P Mr
81.891
Chi 3 Ch
0
Dipole X
6.45034
Dipole Y
-0.86006
Dipole Z
0.00054
Iac Mean
1.53049
In Ch Ikey
DDVGNSDGGWHPQZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
映山红
Chi V 3 C
0.68118
Chi V 3 P
3.47177
Es Sum D O
12.404
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
3
Hbd Count
5
Iac Total
55.0977
Jurs Rasa
0.43041
Jurs Rncg
0.13033
Jurs Rncs
6.89841
Jurs Rpcg
0.17887
Jurs Rpcs
1.38248
Jurs Rpsa
0.56958
Jurs Sasa
492.127
Jurs Tasa
211.818
Jurs Tpsa
280.309
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
89.7554
Shadow Xz
42.9996
Shadow Yz
23.8057
Shadow Nu
4.46268
Tcm Name2
YING SHAN HONG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5773.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.50742
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
48.324
Es Sum Ss O
10.438
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4286
Kappa 2 Am
5.89068
Kappa 3 Am
2.67423
Num Hdonors
5
Num Chains
8
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
4.343
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.503
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.962
Es Sum S Ch3
1.286
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.821
Jurs Dpsa 3
106.669
Jurs Fnsa 1
0.71927
Jurs Fnsa 2
-1.9908
Jurs Fnsa 3
-0.19403
Jurs Fpsa 1
0.28072
Jurs Fpsa 2
0.35031
Jurs Fpsa 3
0.02272
Jurs Pnsa 1
353.974
Jurs Pnsa 2
-979.723
Jurs Pnsa 3
-95.4865
Jurs Ppsa 1
138.153
Jurs Ppsa 3
11.1825
Jurs Wnsa 1
174.2
Jurs Wnsa 2
-482.148
Jurs Wnsa 3
-46.9915
Jurs Wpsa 1
67.9888
Jurs Wpsa 3
5.50322
Num Pi Bonds
0
Tcm Name En
Korean Rhododendron
Admet Psa 2 D
139.238
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
5
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
8
Num H Donors
5
Admet Alog P98
1.614
Admet Ext Ppb
-5.10765
Drug Likeness
0.449
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
8
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.56493
Shadow Xyfrac
0.66754
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.79012
Strain Energy
34.89
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
332.053
Molecular Sasa
486.616
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1747
Shadow Ylength
8.86054
Shadow Zlength
3.40035
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)O)O
Molecular Savol
434.966
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84787
Admet Solubility
-3.025
Canonical Smiles
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)O)O
Herb Alias Names
Myricetin 5-methyl ether5-O-MethylmyricetinCHEMBL4470965SCHEMBL12640011CHEBI:196345DTXSID2010293143,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneLMPK1211255519077-84-0Q4639638
Minimized Energy
-0.71
Molecular Weight
332.050
Molecular Volume
234.61
Molecular Weight
332.262
Num Macro Chains
0
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.606
Admet Ext Hepatotoxic
0.595518
Admet Unknown Alog P98
0
Molecular Surface Area
304.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
136.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.478
Admet Ext Ppb Applicability#Md
10.9591
Fda Maximum Daily Dose (Fdamdd)
0.725
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5936
Admet Ext Ppb Applicability#Mdpvalue
0.508162
Molecular Fractional Polar Surface Area
0.448
Admet Ext Hepatotoxic Applicability#Md
9.79523
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000073
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.136903
Quantitative Estimate Of Drug Likeness（Qed）
0.449