ITCMDBv1
IngredientID 3398

3',4'-dihydroxywogonin

C18H16O7

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Herb: 2Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3398
Core Entity Id
6963
Source Entity Count
1
Preferred Name
3',4'-dihydroxywogonin
Name En
Pubchem Id
5316844
Smiles Canonical
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(OC)c3o2)cc1OC
Molecular Formula
C18H16O7
Molecular Weight
344.3190
Inchikey
YSSFBMRXSHCURK-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O7/c1-22-13-5-4-9(6-15(13)23-2)14-8-11(20)16-10(19)7-12(21)17(24-3)18(16)25-14/h4-8,19,21H,1-3H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Cas Id
Ob Score
Mol Logp
2.8970
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.7510
Polar Surface Area
94.4500
Molecular Volume
258.6200
Alogp
2.6030

Names

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

Name
3',4'-Dihydroxywogonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3',4'-Dihydroxywogonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3',4'-Dihydroxywogonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',4'-Dihydroxywogonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3',4'-dihydroxywogonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',4'-dihydroxywogonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3',4'-Dimethoxywogonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4'-Dimethoxywogonin
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4'-Dimethoxywogonin
Role
alias
Source
SymMap_v2
Preferred
No
Name
3',4'-Dimethoxywogonin
Role
alias
Source
TCMBank
Preferred
No
Name
36810-81-8
Role
alias
Source
HERB_v2
Preferred
No
Name
36810-81-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8,3',4'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8,3',4'-trimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-Dihydroxy-8,3',4'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-8,3',4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3',4',8-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3',4',8-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3',4',8-trimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-dihydroxy-3',4',8-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUS7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSUS7
Role
alias
Source
TCMBank
Preferred
No
Name
Hypolaetin 8,3',4'-trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypolaetin 8,3',4'-trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypolaetin 8,3',4'-trimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hypolaetin 8,3',4'-trimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111401
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111401
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111401
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12111401
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

栀子ZHI ZICape Jasmine Fruit2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one3',4'-Dimethoxywogonin36810-81-85,7-Dihydroxy-8,3',4'-trimethoxyflavone5,7-dihydroxy-3',4',8-trimethoxyflavoneAC1NSUS7Hypolaetin 8,3',4'-trimethyl etherLMPK12111401

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007426
Npass
NPC133594
Tcmid
25864
Sym Map
SMIT18991
Pub Chem
5316844
Tcmbank
TCMBANKIN042583
Etcm Ingredient
3',4'-Dihydroxywogonin
Itcmdb Generated
ITX-INGREDIENT-4D400C182804

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78346
Jx
2.01219
Jy
2.13852
Bic
0.73762
Cic
0.86039
Phi
4.77593
Sic
0.81472
Log D
2.005
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.603
Chi 0
18.1375
Chi 1
11.9939
Chi 2
10.6221
In Ch I
InChI=1S/C18H16O7/c1-22-13-5-4-9(6-15(13)23-2)14-8-11(20)16-10(19)7-12(21)17(24-3)18(16)25-14/h4-8,19,21H,1-3H3
Mol Wt
344.319
Pmi X
178.918
Energy
36.29
Sc 3 C
10
Sc 3 P
55
Smiles
c1(O[H])c([H])c(O[H])c(C(=O)C([H])=C(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])O3)c3c1OC([H])([H])[H]
Zagreb
132
Chi 3 C
1.75705
Chi 3 P
9.44962
Chi V 0
13.8224
Chi V 1
7.28943
Chi V 2
5.19685
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
Mol Log P
2.897000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.824
Chi 3 Ch
0
Dipole X
1.07666
Dipole Y
-0.58492
Dipole Z
8e-05
Iac Mean
1.48657
In Ch Ikey
YSSFBMRXSHCURK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
栀子
Admet Bbb
-0.847
Chi V 3 C
0.61269
Chi V 3 P
3.78829
Es Sum D O
12.437
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.65588
Jurs Rncg
0.14708
Jurs Rncs
5.83097
Jurs Rpcg
0.16149
Jurs Rpcs
1.20915
Jurs Rpsa
0.34411
Jurs Sasa
518.119
Jurs Tasa
339.827
Jurs Tpsa
178.291
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
95.7678
Shadow Xz
41.042
Shadow Yz
26.7474
Shadow Nu
4.26657
Tcm Name2
ZHI ZI
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2465.mol2
Reference
626
Chi V 3 Ch
0
Dipole Mag
1.22528
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
19.861
Es Sum Ss O
21.281
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
3.00243
Num Hdonors
2
Num Chains
7
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
6.057
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.682
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.249
Es Sum Dss C
-0.247
Es Sum S Ch3
4.343
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
62.5104
Jurs Dpsa 3
77.3675
Jurs Fnsa 1
0.43967
Jurs Fnsa 2
-1.07599
Jurs Fnsa 3
-0.12008
Jurs Fpsa 1
0.56032
Jurs Fpsa 2
0.67098
Jurs Fpsa 3
0.02924
Jurs Pnsa 1
227.804
Jurs Pnsa 2
-557.486
Jurs Pnsa 3
-62.2134
Jurs Ppsa 1
290.315
Jurs Ppsa 3
15.1541
Jurs Wnsa 1
118.03
Jurs Wnsa 2
-288.844
Jurs Wnsa 3
-32.2339
Jurs Wpsa 1
150.417
Jurs Wpsa 3
7.85163
Num Pi Bonds
0
Tcm Name En
Cape Jasmine Fruit
Admet Psa 2 D
94.652
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
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
7
Num H Donors
2
Admet Alog P98
2.603
Admet Ext Ppb
0.654472
Drug Likeness
0.751
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
1
Es Count Dss C
2
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.15227
Shadow Xyfrac
0.67934
Shadow Xzfrac
0.83181
Shadow Yzfrac
0.80952
Strain Energy
34.31
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
344.09
Molecular Sasa
532.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5091
Shadow Ylength
9.71606
Shadow Zlength
3.40065
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Molecular Savol
472.085
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.9377
Admet Solubility
-3.702
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Herb Alias Names
3',4'-DimethoxywogoninHypolaetin 8,3',4'-trimethyl ether5,7-Dihydroxy-8,3',4'-trimethoxyflavoneLMPK121114015,7-dihydroxy-3',4',8-trimethoxyflavone36810-81-8
Minimized Energy
1.98
Molecular Weight
344.090
Molecular Volume
258.62
Molecular Weight
344.315
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.944
Admet Ext Hepatotoxic
-0.473093
Admet Unknown Alog P98
0
Molecular Surface Area
341.29
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
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
11.1283
Fda Maximum Daily Dose (Fdamdd)
0.164
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2253
Admet Ext Ppb Applicability#Mdpvalue
0.420497
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
9.41507
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.264692
Quantitative Estimate Of Drug Likeness（Qed）
0.751