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Herb: 12Ingredient: 1Reference: 1Target: 2Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3619
- Core Entity Id
- 7209
- Source Entity Count
- 1
- Preferred Name
- 3,6,7-trimethylquercetagenin
- Name En
- Pubchem Id
- 5280699
- Smiles Canonical
- COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- BYWLLSQTJBXAPV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
- Cas Id
- 14965-20-9
- Ob Score
- 1.9489
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6080
- Polar Surface Area
- 114.6800
- Molecular Volume
- 281.9400
- Alogp
- 2.0650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,6,7-Trimethylquercetagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6,7-Trimethylquercetagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6,7-Trimethylquercetagenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6,7-trimethylquercetagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6,7-trimethylquercetagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蔓荆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN JING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Threeleaf Chastetree Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14965-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
14965-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,7-trimethylquercetagetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,7-trimethylquercetagetin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3',4'-Trihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,3',4'-Trihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-METHYLAXILLARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
7-METHYLAXILLARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHRYSOSPLENOLD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoplenol D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoplenol D
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysosplenol D
Role
alias
Source
HERB_v2
Preferred
No
Name
GV8SR5RV6Z
Role
alias
Source
HERB_v2
Preferred
No
Name
GV8SR5RV6Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 3,6,7-Trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin 3,6,7-Trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysosplenol-D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chrysosplenol-D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3, 6, 7-Trimethylquercetagetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3, 6, 7-trimethylquercetagetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,6,7-Pentahydroxy-3-methoxyflavone, derivative of
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5-Trihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1402
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,3',4'-trihydroxy 3,6,7-trimethylquercetagetin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQXFZ
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001031
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948420
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50412281
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K10956860-001-01-3
Role
alias
Source
TCMBank
Preferred
No
Name
C04552
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18016
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL491366
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0699378
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3',4',5-trihydroxy-3,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112998
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2089145810
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000419
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-767-868
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169741-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169741-02!2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
NP-001076
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11133546
Role
alias
Source
TCMBank
Preferred
No
Name
W1689
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6017650
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蔓荆子MAN JING ZIThreeleaf Chastetree Fruit14965-20-92-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one3,6,7-trimethylquercetagetin5,3',4'-Trihydroxy-3,6,7-trimethoxyflavone7-METHYLAXILLARINCHRYSOSPLENOLDChrysoplenol DChrysosplenol DGV8SR5RV6ZQuercetagetin 3,6,7-Trimethyl etherChrysosplenol-D青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal3, 6, 7-Trimethylquercetagetin2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one3',4',5,6,7-Pentahydroxy-3-methoxyflavone, derivative of3',4',5-Trihydroxy-3,6,7-trimethoxyflavone4CN-14024H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-5,3',4'-trihydroxy 3,6,7-trimethylquercetagetinAC1NQXFZACon1_001031AKOS032948420BDBM50412281BRD-K10956860-001-01-3C04552CHEBI:18016CHEMBL491366FT-0699378Flavone, 3',4',5-trihydroxy-3,6,7-trimethoxy-LMPK12112998MCULE-2089145810MEGxp0_000419MolPort-000-767-868NCGC00169741-01NCGC00169741-02!2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-oneNP-001076SCHEMBL11133546W1689ZINC6017650
Cross References
Trusted external identifiers retained for this final record.
Cas
14965-20-9
Herb
HBIN007698HBIN007699
Npass
NPC18772
Tcmid
242612486132145350493505136233624
Tcmsp
MOL007395MOL011905
Sym Map
SMIT02322SMIT08842SMIT12746SMIT14665SMIT18567
Tcm Id
572084741042016630
Pub Chem
5280699
Tcmbank
TCMBANKIN012956TCMBANKIN015757TCMBANKIN061442
Etcm Ingredient
3,6,7-Trimethylquercetagenin
Itcmdb Generated
ITX-INGREDIENT-5E41F90DA889ITX-INGREDIENT-85D8AEED3826ITX-INGREDIENT-B804EBB74396
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76718
Jx
2.10772
Jy
2.2502
Bic
0.72867
Cic
0.93325
Phi
4.98563
Sic
0.80145
Log D
1.579
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.065
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0312
In Ch I
InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
Mol Wt
360.318
Pmi X
173.503
Cas Id
14965-20-9
Energy
75.89
Sc 3 C
11
Sc 3 P
59
Smiles
C([H])([H])([H])Oc1c(O[H])c(C(=O)C(OC([H])([H])[H])=C(c2c([H])c([H])c(O[H])c(O[H])c2[H])O3)c3c([H])c1OC([H])([H])[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.87566
Chi 3 P
10.1565
Chi V 0
14.1923
Chi V 1
7.43569
Chi V 2
5.33087
C Count
18
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.602600000000002
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.429
Chi 3 Ch
0
Dipole X
6.35277
Dipole Y
1.3211
Dipole Z
0.22982
Iac Mean
1.50996
In Ch Ikey
BYWLLSQTJBXAPV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.9489109691.949
Suppress
0
Tcm Name
蔓荆子
Chi V 3 C
0.6528
Chi V 3 P
3.90156
Es Sum D O
12.84
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
63.4187
Jurs Rasa
0.62427
Jurs Rncg
0.12807
Jurs Rncs
5.68106
Jurs Rpcg
0.15993
Jurs Rpcs
1.19748
Jurs Rpsa
0.37572
Jurs Sasa
528.105
Jurs Tasa
329.683
Jurs Tpsa
198.422
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.271
Shadow Xz
48.2738
Shadow Yz
27.4248
Shadow Nu
4.07689
Tcm Name2
MAN JING ZI
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8620.mol2
Reference
562
Chi V 3 Ch
0
Dipole Mag
6.49275
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
29.594
Es Sum Ss O
21.156
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3637
Kappa 2 Am
7.05882
Kappa 3 Am
2.99062
Num Hdonors
3
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
5.323
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.781
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.786
Es Sum S Ch3
3.985
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
13.3967
Jurs Dpsa 3
83.9689
Jurs Fnsa 1
0.48731
Jurs Fnsa 2
-1.3629
Jurs Fnsa 3
-0.12842
Jurs Fpsa 1
0.51268
Jurs Fpsa 2
0.7166
Jurs Fpsa 3
0.03058
Jurs Pnsa 1
257.354
Jurs Pnsa 2
-719.752
Jurs Pnsa 3
-67.8155
Jurs Ppsa 1
270.751
Jurs Ppsa 3
16.1535
Jurs Wnsa 1
135.91
Jurs Wnsa 2
-380.105
Jurs Wnsa 3
-35.8137
Jurs Wpsa 1
142.985
Jurs Wpsa 3
8.53073
Num Pi Bonds
0
Tcm Name En
Threeleaf Chastetree Fruit
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
115.467
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
4
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
3
Admet Alog P98
2.065
Admet Ext Ppb
-2.94783
Drug Likeness
0.608
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
3
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
16
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.51933
Shadow Xyfrac
0.68596
Shadow Xzfrac
0.7886
Shadow Yzfrac
0.76489
Strain Energy
42.2
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
360.085
Molecular Sasa
539.716
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7975
Shadow Ylength
9.25297
Shadow Zlength
3.8749
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
Molecular Savol
478.338
Molecule Weight
360.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83221
Admet Solubility
-3.4
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
Herb Alias Names
Chrysosplenol D14965-20-9Quercetagetin 3,6,7-Trimethyl etherCHRYSOSPLENOLDChrysoplenol D3,6,7-trimethylquercetagetin5,3',4'-Trihydroxy-3,6,7-trimethoxyflavone2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-oneGV8SR5RV6Z7-METHYLAXILLARIN
Minimized Energy
33.69
Molecular Weight
360.080
Molecular Volume
281.94
Molecular Weight
360.315
Molecule Formula
C18H16O8
Num Macro Chains
0
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
174.118
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.37
Admet Ext Hepatotoxic
0.258563
Admet Unknown Alog P98
0
Molecular Surface Area
352.55
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
8
Molecular Polar Surface Area
114.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.322
Admet Ext Ppb Applicability#Md
11.0478
Fda Maximum Daily Dose (Fdamdd)
0.123
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3211
Admet Ext Ppb Applicability#Mdpvalue
0.461881
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
9.27204
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011978
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.326005
Quantitative Estimate Of Drug Likeness（Qed）
0.608