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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3552
- Core Entity Id
- 7134
- Source Entity Count
- 1
- Preferred Name
- 3',5'-dihydroxy-3,4',5',6,7-pentamethoxy flavone
- Name En
- Pubchem Id
- 5316815
- Smiles Canonical
- COc1cc(-c2oc3cc(O)c(OC)c(OC)c3c(=O)c2OC)cc(O)c1OC
- Molecular Formula
- C20H20O9
- Molecular Weight
- 404.3710
- Inchikey
- LXQUCUQNRDUIPD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O9/c1-24-13-7-9(6-10(21)17(13)25-2)16-20(28-5)15(23)14-12(29-16)8-11(22)18(26-3)19(14)27-4/h6-8,21-22H,1-5H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9142
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6390
- Polar Surface Area
- 112.9100
- Molecular Volume
- 325.5000
- Alogp
- 2.2740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3',5'-Dihydroxy-3,4',5',6,7-pentamethoxy flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3',5'-Dihydroxy-3,4',5',6,7-pentamethoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',5'-dihydroxy-3,4',5',6,7-pentamethoxy flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',5'-dihydroxy-3,4',5',6,7-pentamethoxy flavone
Role
preferred
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
栀子ZHI ZICape Jasmine Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007615
Npass
NPC45043
Tcmid
25884
Pub Chem
5316815
Tcmbank
TCMBANKIN049720
Etcm Ingredient
3',5'-Dihydroxy-3,4',5',6,7-pentamethoxy flavone
Itcmdb Generated
ITX-INGREDIENT-9D39773AF8DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45353
Jx
2.12015
Jy
2.27964
Bic
0.6534
Cic
1.40444
Phi
6.22146
Sic
0.71089
Log D
2.01
Sc 0
29
Sc 1
31
Sc 2
45
Alog P
2.274
Chi 0
21.2922
Chi 1
13.9081
Chi 2
11.9746
In Ch I
InChI=1S/C20H20O9/c1-24-13-7-9(6-10(21)17(13)25-2)16-20(28-5)15(23)14-12(29-16)8-11(22)18(26-3)19(14)27-4/h6-8,21-22H,1-5H3
Mol Wt
404.3710000000002
Pmi X
231.306
Energy
112.46
Sc 3 C
12
Sc 3 P
66
Smiles
c1(O[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(C(=O)C(OC([H])([H])[H])=C(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c2[H])O3)c3c1[H]
Zagreb
152
Chi 3 C
1.95537
Chi 3 P
11.0334
Chi V 0
16.4842
Chi V 1
8.35349
Chi V 2
5.85976
Kappa 1
23.6587
Kappa 2
10.08
Kappa 3
4.34527
Mol Log P
2.9142
Sc 3 Ch
0
Alog P Mr
102.661
Chi 3 Ch
0
Dipole X
0.97002
Dipole Y
-3.81841
Dipole Z
-0.16509
Iac Mean
1.50437
In Ch Ikey
LXQUCUQNRDUIPD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
栀子
Chi V 3 C
0.69897
Chi V 3 P
4.36552
Es Sum D O
13.154
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
7
Hbd Count
2
Iac Total
73.7143
Jurs Rasa
0.70053
Jurs Rncg
0.11666
Jurs Rncs
3.85016
Jurs Rpcg
0.13715
Jurs Rpcs
1.06006
Jurs Rpsa
0.29946
Jurs Sasa
586.114
Jurs Tasa
410.595
Jurs Tpsa
175.52
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
114.009
Shadow Xz
52.9651
Shadow Yz
32.0269
Shadow Nu
4.54573
Tcm Name2
ZHI ZI
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/2438.mol2
Reference
626
Chi V 3 Ch
0
Dipole Mag
3.94314
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
20.482
Es Sum Ss O
31.913
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.244
Kappa 2 Am
8.49288
Kappa 3 Am
3.50216
Num Hdonors
2
Num Chains
9
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
4.099
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.23
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.657
Es Sum S Ch3
6.776
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
208.024
Jurs Dpsa 3
79.9274
Jurs Fnsa 1
0.32253
Jurs Fnsa 2
-0.99001
Jurs Fnsa 3
-0.09824
Jurs Fpsa 1
0.67746
Jurs Fpsa 2
1.10424
Jurs Fpsa 3
0.03813
Jurs Pnsa 1
189.045
Jurs Pnsa 2
-580.258
Jurs Pnsa 3
-57.5781
Jurs Ppsa 1
397.069
Jurs Ppsa 3
22.3493
Jurs Wnsa 1
110.802
Jurs Wnsa 2
-340.097
Jurs Wnsa 3
-33.7473
Jurs Wpsa 1
232.728
Jurs Wpsa 3
13.0993
Num Pi Bonds
0
Tcm Name En
Cape Jasmine Fruit
Admet Psa 2 D
112.512
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
6
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
9
Num H Donors
2
Admet Alog P98
2.274
Admet Ext Ppb
-1.88119
Drug Likeness
0.639
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
5
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.7466
Shadow Xyfrac
0.60037
Shadow Xzfrac
0.77727
Shadow Yzfrac
0.76666
Strain Energy
53.93
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
404.111
Molecular Sasa
602.452
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.5999
Shadow Ylength
10.7895
Shadow Zlength
3.87173
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)OC
Molecular Savol
530.842
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.07982
Admet Solubility
-3.67
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)OC
Minimized Energy
58.53
Molecular Weight
404.110
Molecular Volume
325.5
Molecular Weight
404.367
Num Macro Chains
0
Molecular Formula
C20H20O9
Molecular Formula
C20H20O9
Molecular Formula
C20H20O9
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
150.678
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.88
Admet Ext Hepatotoxic
1.27104
Admet Unknown Alog P98
0
Molecular Surface Area
411.98
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
9
Molecular Polar Surface Area
112.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.25
Admet Ext Ppb Applicability#Md
10.5476
Fda Maximum Daily Dose (Fdamdd)
0.051
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9611
Admet Ext Ppb Applicability#Mdpvalue
0.714182
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
9.49907
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.231863
Quantitative Estimate Of Drug Likeness（Qed）
0.639