ITCMDBv1
IngredientID 3486

3,5,3'-trihydroxy-6,7,4'-trimethoxyflavone

C18H16O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3486
Core Entity Id
7060
Source Entity Count
1
Preferred Name
3,5,3'-trihydroxy-6,7,4'-trimethoxyflavone
Name En
Pubchem Id
5322091
Smiles Canonical
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O
Molecular Formula
C18H16O8
Molecular Weight
360.3180
Inchikey
CZPFBNZMODZHIK-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O)OC
Cas Id
Ob Score
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
267.5300
Alogp
2.0650

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3,5,3'-Trihydroxy-6,7,4'-Trimethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5,3'-Trihydroxy-6,7,4'-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,3'-Trihydroxy-6,7,4'-trimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,3'-trihydroxy-6,7,4'-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,3'-trihydroxy-6,7,4'-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
99499-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
99499-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175613
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175613
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40244087
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40244087
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12113005
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12113005
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin 7,3',4'-trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 7,3',4'-trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Thtmof
Role
alias
Source
HERB_v2
Preferred
No
Name
Thtmof
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
半锯齿状泽兰;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN JU CHI ZHUANG ZE LAN;HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Semiserration Eupatorium* ;Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19587-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',5-Trihydroxy-4',6,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75162
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavonoid K
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 122412
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC122412
Role
alias
Source
HERB_v2
Preferred
No
Name
Veronicafolin
Role
alias
Source
HERB_v2
Preferred
No
Name
W1TP9G8H92
Role
alias
Source
itcmdb_public
Preferred
No
Name
佛手
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FO SHOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FIeshfingered Citron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
高泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5,6-trihydroxy-7,3',4'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,3'-Trihydroxy-6,7,4'-trimethoxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS012219
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,3',5-trihydroxy-4',6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
eupatin
Role
alias
Source
TCMBank
Preferred
No
Name
flavonoid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黄花蒿HUANG HUA HAOSweet Wormwood2-(3,4-Dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one3,5,6-Trihydroxy-3',4',7-trimethoxyflavone99499-83-9CHEBI:175613DTXSID40244087LMPK12113005Quercetagetin 7,3',4'-trimethyl etherThtmofEupatin半锯齿状泽兰;黄花蒿BAN JU CHI ZHUANG ZE LAN;HUANG HUA HAOSemiserration Eupatorium* ;Sweet Wormwood19587-65-63,3',5-Trihydroxy-4',6,7-trimethoxyflavone4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-CHEBI:75162Flavonoid KNSC 122412NSC122412VeronicafolinW1TP9G8H92佛手FO SHOUFIeshfingered Citron高泽兰GAO ZE LANTall Eupatorium3,5,6-trihydroxy-7,3',4'-trimethoxyflavone3,5,3'-Trihydroxy-6,7,4'-trimethoxy flavone3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromone3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-chromenoneAIDS012219Flavone, 3,3',5-trihydroxy-4',6,7-trimethoxy-flavonoid

Cross References

Trusted external identifiers retained for this final record.

Cas
19587-65-699499-83-9
Herb
HBIN007530HBIN026146HBIN007557HBIN007559
Npass
NPC93376
Tcmid
218383213533244758232136
Tcmsp
MOL002235
Sym Map
SMIT18025SMIT19521SMIT04520
Tcm Id
443582651289622608
Pub Chem
53220915317287
Tcmbank
TCMBANKIN023258TCMBANKIN051285TCMBANKIN043076TCMBANKIN052881TCMBANKIN061475TCMBANKIN061476
Etcm Ingredient
3,5,3'-Trihydroxy-6,7,4'-trimethoxyflavoneEupatin3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-A5012C3F913FITX-INGREDIENT-DCBEB0784784ITX-INGREDIENT-9871D56E3CA5ITX-INGREDIENT-B80A4D2A35D7ITX-INGREDIENT-661AE1A34C4EITX-INGREDIENT-A5719C8AE889ITX-INGREDIENT-5E62B78C9C9E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.81507
Jx
2.04713
Jy
2.18341
Bic
0.73793
Cic
0.88536
Phi
4.98563
Sic
0.81164
Log D
1.37
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
11.0092
In Ch I
InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3
Mol Wt
360.318
Pmi X
166.719
Energy
43.42
Sc 3 C
11
Sc 3 P
59
Smiles
C([H])([H])([H])Oc1c([H])c(OC(c2c([H])c(O[H])c(OC([H])([H])[H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.86299
Chi 3 P
10.2377
Chi V 0
14.1923
Chi V 1
7.43569
Chi V 2
5.32936
C Count
18
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.602600000000001
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
5.63271
Dipole Y
1.26362
Dipole Z
-0.00042
Iac Mean
1.50996
In Ch Ikey
CZPFBNZMODZHIK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄花蒿
Admet Bbb
-0.788
Chi V 3 C
0.65205
Chi V 3 P
3.91857
Es Sum D O
12.565
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
0.61486
Jurs Rncg
0.12805
Jurs Rncs
6.06464
Jurs Rpcg
0.15974
Jurs Rpcs
1.19608
Jurs Rpsa
0.38513
Jurs Sasa
542.47
Jurs Tasa
333.548
Jurs Tpsa
208.922
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
99.9617
Shadow Xz
47.3555
Shadow Yz
27.4722
Shadow Nu
4.88358
Tcm Name2
HUANG HUA HAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8583.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
5.77271
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
30.504
Es Sum Ss O
20.742
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
5.605
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.404
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.744
Es Sum S Ch3
4.063
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
16.9049
Jurs Dpsa 3
87.7616
Jurs Fnsa 1
0.48441
Jurs Fnsa 2
-1.35492
Jurs Fnsa 3
-0.13056
Jurs Fpsa 1
0.51558
Jurs Fpsa 2
0.72071
Jurs Fpsa 3
0.03122
Jurs Pnsa 1
262.782
Jurs Pnsa 2
-734.998
Jurs Pnsa 3
-70.8229
Jurs Ppsa 1
279.687
Jurs Ppsa 3
16.9387
Jurs Wnsa 1
142.552
Jurs Wnsa 2
-398.714
Jurs Wnsa 3
-38.4193
Jurs Wpsa 1
151.722
Jurs Wpsa 3
9.18875
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
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
-1.57729
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
3.61402
Shadow Xyfrac
0.6006
Shadow Xzfrac
0.83862
Shadow Yzfrac
0.8061
Strain Energy
39.93
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
16.6062
Shadow Ylength
10.0224
Shadow Zlength
3.40041
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)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
-3.48874
Admet Solubility
-3.333
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O)OC
Herb Alias Names
Thtmof99499-83-93,5,6-Trihydroxy-3',4',7-trimethoxyflavone3,5,6-Trihydroxy-3',4',7'-trimethoxyflavoneQuercetagetin 7,3',4'-trimethyl ether2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one2-(3,4-Dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-oneDTXSID40244087CHEBI:175613LMPK12113005
Minimized Energy
3.49
Molecular Weight
360.080
Molecular Volume
267.53
Molecular Weight
360.315
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
-2.606
Admet Ext Hepatotoxic
-0.225429
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
1
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
10.9114
Fda Maximum Daily Dose (Fdamdd)
0.101
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3211
Admet Ext Ppb Applicability#Mdpvalue
0.533074
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
9.1452
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011978
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.385221
Quantitative Estimate Of Drug Likeness（Qed）
0.650