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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11474
- Core Entity Id
- 15921
- Source Entity Count
- 1
- Preferred Name
- 7-methoxy-aromadendrin
- Name En
- Pubchem Id
- 5319509
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- LZLGHWHSUZVUFZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- 29.4056
- Mol Logp
- 1.7837
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7820
- Polar Surface Area
- 104.0500
- Molecular Volume
- 231.8600
- Alogp
- 1.7030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxy-Aromadendrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Methoxy-Aromadendrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Methoxy-aromadendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Methoxy-aromadendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-O-Methylaromadendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-aromadendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-aromadendrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylaromadendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aromadendrin-7-monomethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aromadendrin-7-monomethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aromadendrin-7-monomethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柠檬桉叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NING MENG AN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Eucalyptus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,4'-dihydroxy-7-methoxydihydroflavonol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,4'-dihydroxy-7-methoxydihydroflavonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-aromadendrin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-aromadendrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-aromadendrin
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174885
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174885
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452130
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452130
Role
alias
Source
itcmdb_public
Preferred
No
Name
Folerogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Folerogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
aromadendrin-7-monomethyl ether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-O-MethylaromadendrinAromadendrin-7-monomethyl ether柠檬桉叶黄蒿HUANG HAONING MENG AN YELemon Eucalyptus LeafVirgate Wormwood3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one5,4'-dihydroxy-7-methoxydihydroflavonolCHEBI:174885CHEMBL452130Folerogenin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013337HBIN013402HBIN016896
Npass
NPC267038NPC3779
Tcmid
14139176731527
Tcmsp
MOL005633
Sym Map
SMIT07359
Pub Chem
5319509
Tcmbank
TCMBANKIN041321TCMBANKIN050825TCMBANKIN056545TCMBANKIN061729
Etcm Ingredient
7-Methoxy-aromadendrin7-O-Methylaromadendrin
Itcmdb Generated
ITX-INGREDIENT-31A0AB004551ITX-INGREDIENT-414D3F73E9F6ITX-INGREDIENT-6A09663562DFITX-INGREDIENT-BD9E16E2C521
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.795083.91397
Jx
1.979362.01375
Jy
2.085372.1064
Bic
0.752330.79003
Cic
0.545450.72847
Phi
3.775493.82805
Sic
0.838960.87768
Log D
1.7021.945
Sc 0
2223
Sc 1
2425
Sc 2
3537
Type
Other ingredients
Alog P
1.7031.947
Chi 0
15.85316.7233
Chi 1
10.507210.8799
Chi 2
10.42799.69813
In Ch I
InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3
Mol Wt
302.282
Pmi X
130.71130.797160.605
Energy
38.138.1338.42
Sc 3 C
109
Sc 3 P
4850
Smiles
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)Oc1(OC([H])([H])[H])c([H])c(O[H])c(C(=O)[C@@]([H])(O[H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c1[H]c1(O[H])c(C(=O)[C@@]([H])(O[H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c(OC([H])([H])[H])c1[H]c12c(O[C@@]([H])(c3c([H])c([H])c(O[H])c([H])c3[H])[C@]([H])(O[H])C1=O)c([H])c(C(=O)C([H])([H])[H])c([H])c2O[H]
Zagreb
118124
Chi 3 C
1.693921.9898
Chi 3 P
8.472688.77697
Chi V 0
11.685212.1852
Chi V 1
6.598486.94023
Chi V 2
4.958735.36376
Kappa 1
16.843817.8112
Kappa 2
6.857147.08692
Kappa 3
3.298613.51999
Mol Log P
1.783700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.53680.476
Chi 3 Ch
0
Dipole X
-0.065821.909493.40654
Dipole Y
-4.174465.040186.51556
Dipole Z
-0.03879-0.039030.14223
Iac Mean
1.471621.48068
In Ch Ikey
LZLGHWHSUZVUFZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.4055969329.40559729.406
Suppress
0
Tcm Name
柠檬桉叶黄蒿
Admet Bbb
-1.097-1.304
Chi V 3 C
0.626270.74363
Chi V 3 P
3.567923.76523
Es Sum D O
12.30723.834
Es Sum T N
0
E Adj Equ
307.432327.965
E Adj Mag
429.05459.5
Hba Count
3
Hbd Count
3
Iac Total
53.304554.4502
Jurs Rasa
0.574240.598280.59982
Jurs Rncg
0.168610.1697
Jurs Rncs
5.564555.600695.63667
Jurs Rpcg
0.203330.21567
Jurs Rpcs
1.227781.25021.40648
Jurs Rpsa
0.400170.401710.42575
Jurs Sasa
461.427467.489488.731
Jurs Tasa
276.064280.412280.653
Jurs Tpsa
185.363187.077208.078
Num Atoms
2223
Num Bonds
2425
Num Rings
3
Shadow Xy
82.790282.796687.2742
Shadow Xz
45.465546.603546.647
Shadow Yz
25.255325.284929.7875
Shadow Nu
3.719253.768623.76959
Tcm Name2
HUANG HAONING MENG AN YE
V Adj Equ
225.723238.776
V Adj Mag
268.078282.193
Mol2 Path
/TCM_database/2003_3d_all/5356.mol2/TCM_database/2003_3d_all/5493.mol2/TCM_database/2003_3d_all/624.mol2
Reference
138526
Chi V 3 Ch
0
Dipole Mag
5.388145.38996.51745
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
29.41829.488
Es Sum Ss O
10.7045.647
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.83115.5132
Kappa 2 Am
5.60055.6755
Kappa 3 Am
2.573472.68616
Num Hdonors
3
Num Chains
67
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
12
Es Count T N
0
Es Sum Aa Ch
8.4178.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.2370.715
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.626-0.969
Es Sum S Ch3
1.3311.428
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.621-222.098-354.926
Jurs Dpsa 3
78.665779.15983.334
Jurs Fnsa 1
0.731470.737540.8631
Jurs Fnsa 2
-1.65614-1.66987-1.94169
Jurs Fnsa 3
-0.14943-0.14984-0.1549
Jurs Fpsa 1
0.136890.262450.26852
Jurs Fpsa 2
0.134040.242280.24788
Jurs Fpsa 3
0.015610.01990.02065
Jurs Pnsa 1
337.524344.794421.829
Jurs Pnsa 2
-764.186-780.644-948.96
Jurs Pnsa 3
-69.137-69.8524-75.7005
Jurs Ppsa 1
122.695123.90366.9027
Jurs Ppsa 3
7.633459.306649.52871
Jurs Wnsa 1
155.743161.187206.161
Jurs Wnsa 2
-352.616-364.943-463.787
Jurs Wnsa 3
-31.9017-32.6552-36.9972
Jurs Wpsa 1
32.697557.172257.3587
Jurs Wpsa 3
3.73074.350754.3968
Num Pi Bonds
0
Tcm Name En
Lemon Eucalyptus LeafVirgate Wormwood
Admet Psa 2 D
105.97897.607
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
3
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.373-2.488
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
1.7031.947
Admet Ext Ppb
-6.08139-6.68902
Drug Likeness
0.782
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
12
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
2223
Rad Of Gyration
3.241023.241163.29332
Shadow Xyfrac
0.573720.62325
Shadow Xzfrac
0.730980.737480.73809
Shadow Yzfrac
0.716450.717530.72829
Strain Energy
34.5335.2235.25
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.079314.079
Molecular Sasa
469.493478.177
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.209515.432115.4349
Shadow Ylength
10.00168.606228.60844
Shadow Zlength
4.089394.094564.09488
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O
Molecular Savol
417.018426.112
Molecule Weight
314.31
Num Atom Classes
2021
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.672423-1.03026
Admet Solubility
-2.659-2.804
Canonical Smiles
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O
Herb Alias Names
FolerogeninCHEMBL452130CHEBI:1748853,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one5,4'-dihydroxy-7-methoxydihydroflavonol3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Minimized Energy
2.883.89
Molecular Weight
302.080314.080
Molecular Volume
231.86233.23234.26
Molecular Weight
302.279314.289
Num Macro Chains
0
Molecular Formula
C16H14O6C17H14O6
Molecular Formula
C16H14O6C17H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
2223
Num Explicit Bonds
2425
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057182.865
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.481-2.878
Admet Ext Hepatotoxic
-3.025-3.82743
Admet Unknown Alog P98
0
Molecular Surface Area
285.63296.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
104.0596.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3450.382
Admet Ext Ppb Applicability#Md
11.263712.0394
Fda Maximum Daily Dose (Fdamdd)
0.1560.616
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.33514.0063
Admet Ext Ppb Applicability#Mdpvalue
0.0866570.353377
Molecular Fractional Polar Surface Area
0.3360.351
Admet Ext Hepatotoxic Applicability#Md
11.425312.0242
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0014112.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0001460.00147
Quantitative Estimate Of Drug Likeness（Qed）
0.5780.783