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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21668
- Core Entity Id
- 27269
- Source Entity Count
- 1
- Preferred Name
- Htmf
- Name En
- Pubchem Id
- 152430
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC
- Molecular Formula
- C19H18O7
- Molecular Weight
- 358.3460
- Inchikey
- QEWSAPKRFOFQIU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC
- Cas Id
- 21763-80-4
- Ob Score
- 26.3140
- Mol Logp
- 3.2000
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7490
- Polar Surface Area
- 83.4500
- Molecular Volume
- 276.4500
- Alogp
- 2.8280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Htmf
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Htmf
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Htmf
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
21763-80-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
21763-80-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Desmethylsinensetin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Desmethylsinensetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-3',4',6,7-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-3',4',6,7-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6,7,3',4'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-6,7,3',4'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-demethylsinensetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-demethylsinensetin
Role
alias
Source
HERB_v2
Preferred
No
Name
MRF3C7FE9G
Role
alias
Source
itcmdb_public
Preferred
No
Name
MRF3C7FE9G
Role
alias
Source
HERB_v2
Preferred
No
Name
SANTAFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
SANTAFLAVONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PMF-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Hydroxy-6,7,3',4'-Tetramethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteleaf Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one21763-80-45-Desmethylsinensetin5-Hydroxy-3',4',6,7-tetramethoxyflavone5-Hydroxy-6,7,3',4'-tetramethoxyflavone5-demethylsinensetinMRF3C7FE9GSANTAFLAVONEPMF-1白叶香茶菜BAI YE XIANG CHA CAIWhiteleaf Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Cas
21763-80-478134-88-0
Herb
HBIN029582
Npass
NPC69394
Tcmid
1075023938326974072741171
Tcmsp
MOL003751
Sym Map
SMIT05777SMIT21708
Tcm Id
1180863926406
Pub Chem
152430
Tcmbank
TCMBANKIN020818TCMBANKIN053296
Itcmdb Generated
ITX-INGREDIENT-BD28D4250071ITX-INGREDIENT-2DDF6243AD67ITX-INGREDIENT-7BF7FEEF590F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62351
Jx
1.97607
Jy
2.10515
Bic
0.70088
Cic
1.07692
Phi
5.28333
Sic
0.77088
Log D
2.827
Sc 0
26
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
2.828
Chi 0
18.8446
Chi 1
12.5319
Chi 2
10.7912
In Ch I
InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3
Mol Wt
358.3460000000001
Pmi X
153.465
Cas Id
21763-80-478134-88-0
Energy
48.05
Sc 3 C
10
Sc 3 P
57
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.67534
Chi 3 P
9.86651
Chi V 0
14.7835
Chi V 1
7.6782
Chi V 2
5.37848
C Count
19
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.07756
Mol Log P
3.200000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.593
Chi 3 Ch
0
Dipole X
-0.4481
Dipole Y
-2.3993
Dipole Z
0.0003
Iac Mean
1.47259
In Ch Ikey
QEWSAPKRFOFQIU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.31426.31418963
Suppress
0
Tcm Name
青皮
Admet Bbb
-0.589
Chi V 3 C
0.60631
Chi V 3 P
4.00485
Es Sum D O
12.566
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
6
Hbd Count
1
Iac Total
64.7942
Jurs Rasa
0.75633
Jurs Rncg
0.14674
Jurs Rncs
3.52192
Jurs Rpcg
0.15549
Jurs Rpcs
1.20178
Jurs Rpsa
0.24366
Jurs Sasa
554.052
Jurs Tasa
419.048
Jurs Tpsa
135.004
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.27
Shadow Xz
46.4479
Shadow Yz
24.4823
Shadow Nu
4.78942
Tcm Name2
BAI YE XIANG CHA CAI
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/5.理气药(22-22)/青皮/structure/PMF-1.mol2
Reference
900, 2489, 4508, 5378
Chi V 3 Ch
0
Dipole Mag
2.44078
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
10.352
Es Sum Ss O
26.633
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4025
Kappa 2 Am
7.46454
Kappa 3 Am
3.22732
Num Hdonors
1
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
6.652
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.886
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.3
Es Sum Dss C
-0.093
Es Sum S Ch3
5.866
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
165.696
Jurs Dpsa 3
65.1408
Jurs Fnsa 1
0.35046
Jurs Fnsa 2
-0.85369
Jurs Fnsa 3
-0.08438
Jurs Fpsa 1
0.64953
Jurs Fpsa 2
0.80783
Jurs Fpsa 3
0.03319
Jurs Pnsa 1
194.178
Jurs Pnsa 2
-472.986
Jurs Pnsa 3
-46.7472
Jurs Ppsa 1
359.874
Jurs Ppsa 3
18.3936
Jurs Wnsa 1
107.585
Jurs Wnsa 2
-262.059
Jurs Wnsa 3
-25.9004
Jurs Wpsa 1
199.389
Jurs Wpsa 3
10.191
Num Pi Bonds
0
Tcm Name En
Walnut Green Husk
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
82.766
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
1
Es Count Ss O
5
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
1
Admet Alog P98
2.828
Admet Ext Ppb
2.7505
Drug Likeness
0.749
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
4
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
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.35874
Shadow Xyfrac
0.69945
Shadow Xzfrac
0.83875
Shadow Yzfrac
0.80987
Strain Energy
40.04
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
358.105
Molecular Sasa
558.883
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2857
Shadow Ylength
8.89016
Shadow Zlength
3.40035
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC
Molecular Savol
493.771
Molecule Weight
358.37
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.388814
Admet Solubility
-3.952
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC
Herb Alias Names
21763-80-45-Desmethylsinensetin5-Hydroxy-3',4',6,7-tetramethoxyflavone5-demethylsinensetin2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-oneMRF3C7FE9G5-Hydroxy-6,7,3',4'-tetramethoxyflavoneSANTAFLAVONE
Minimized Energy
8.01
Molecular Volume
276.45
Molecular Weight
358.342
Num Macro Chains
0
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.517
Admet Ext Hepatotoxic
0.474403
Admet Unknown Alog P98
0
Molecular Surface Area
365.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
11.2256
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4234
Admet Ext Ppb Applicability#Mdpvalue
0.371836
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
9.60152
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009781
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.195291