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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11505
- Core Entity Id
- 15956
- Source Entity Count
- 1
- Preferred Name
- Arteanoflavone
- Name En
- Pubchem Id
- 14104188
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- ZHESTCBHMHKZNL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-23-14-5-9(6-15(24-2)19(14)26-4)12-7-10(20)16-13(27-12)8-11(21)18(25-3)17(16)22/h5-8,21-22H,1-4H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7020
- Polar Surface Area
- 103.6800
- Molecular Volume
- 281.6000
- Alogp
- 2.5860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arteanoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arteanoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arteanoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
arteanoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU JI NU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diverse Worm-wood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
68710-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
68710-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762680
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762680
Role
alias
Source
itcmdb_public
Preferred
No
Name
AT44629
Role
alias
Source
itcmdb_public
Preferred
No
Name
AT44629
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0133337
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0133337
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-50720
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-50720
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-133804
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-133804
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111274
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111274
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,5',6,7-hexahydroxyflavone; 3',4',5',6-tetra-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
刘寄奴LIU JI NUDiverse Worm-wood5,7-Dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one68710-17-8AKOS040762680AT44629CS-0133337DA-50720HY-133804LMPK121112743',4',5,5',6,7-hexahydroxyflavone; 3',4',5',6-tetra-me ether
Cross References
Trusted external identifiers retained for this final record.
Cas
68710-17-8
Herb
HBIN016936HBIN007235
Npass
NPC45301
Tcmid
1787
Tcm Id
8348
Pub Chem
14104188
Tcmbank
TCMBANKIN040941TCMBANKIN013523
Etcm Ingredient
arteanoflavone
Itcmdb Generated
ITX-INGREDIENT-71902C2D7022
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66193
Jx
2.01181
Jy
2.1496
Bic
0.70293
Cic
1.09295
Phi
5.4912
Sic
0.77014
Log D
1.989
Sc 0
27
Sc 1
29
Sc 2
42
Alog P
2.586
Chi 0
19.7148
Chi 1
12.9426
Chi 2
11.3306
In Ch I
InChI=1S/C19H18O8/c1-23-14-5-9(6-15(24-2)19(14)26-4)12-7-10(20)16-13(27-12)8-11(21)18(25-3)17(16)22/h5-8,21-22H,1-4H3
Mol Wt
374.3450000000001
Pmi X
179.874
Energy
45.54
Sc 3 C
11
Sc 3 P
60
Zagreb
142
37 Flag
37
Chi 3 C
1.88046
Chi 3 P
10.2496
Chi V 0
15.1533
Chi V 1
7.81847
Chi V 2
5.5396
C Count
19
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.15999
Mol Log P
2.905600000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
96.287
Chi 3 Ch
0
Dipole X
-1.63106
Dipole Y
0.82642
Dipole Z
-0.00016
Iac Mean
1.49698
In Ch Ikey
ZHESTCBHMHKZNL-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
刘寄奴
Admet Bbb
-0.994
Chi V 3 C
0.66297
Chi V 3 P
4.0806
Es Sum D O
12.56
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
2
Iac Total
67.3641
Jurs Rasa
0.68819
Jurs Rncg
0.13104
Jurs Rncs
5.95356
Jurs Rpcg
0.13972
Jurs Rpcs
1.04616
Jurs Rpsa
0.3118
Jurs Sasa
560.124
Jurs Tasa
385.476
Jurs Tpsa
174.648
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
104.819
Shadow Xz
49.0698
Shadow Yz
29.2759
Shadow Nu
5.04607
Tcm Name2
LIU JI NU
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/01787.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
1.82847
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
20.174
Es Sum Ss O
26.536
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3349
Kappa 2 Am
7.66814
Kappa 3 Am
3.30877
Num Hdonors
2
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
4.444
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.513
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.221
Es Sum Dss C
-0.314
Es Sum S Ch3
5.695
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
165.904
Jurs Dpsa 3
78.1986
Jurs Fnsa 1
0.3519
Jurs Fnsa 2
-0.96147
Jurs Fnsa 3
-0.1057
Jurs Fpsa 1
0.64809
Jurs Fpsa 2
0.897
Jurs Fpsa 3
0.03391
Jurs Pnsa 1
197.11
Jurs Pnsa 2
-538.539
Jurs Pnsa 3
-59.2043
Jurs Ppsa 1
363.014
Jurs Ppsa 3
18.9943
Jurs Wnsa 1
110.406
Jurs Wnsa 2
-301.648
Jurs Wnsa 3
-33.1618
Jurs Wpsa 1
203.333
Jurs Wpsa 3
10.6392
Num Pi Bonds
0
Tcm Name En
Diverse Worm-wood
Admet Psa 2 D
103.582
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
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
8
Num H Donors
2
Admet Alog P98
2.586
Admet Ext Ppb
1.08558
Drug Likeness
0.702
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
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.39617
Shadow Xyfrac
0.58161
Shadow Xzfrac
0.84108
Shadow Yzfrac
0.8197
Strain Energy
39.51
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
374.1
Molecular Sasa
568.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1579
Shadow Ylength
10.5037
Shadow Zlength
3.40024
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
Molecular Savol
502.903
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.48941
Admet Solubility
-3.799
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
Herb Alias Names
68710-17-85,7-dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-oneLMPK121112745,7-Dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-oneAKOS040762680AT44629DA-50720HY-133804CS-0133337
Minimized Energy
6.03
Molecular Weight
374.100
Molecular Volume
281.6
Molecular Weight
374.341
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.962
Admet Ext Hepatotoxic
1.78358
Admet Unknown Alog P98
0
Molecular Surface Area
376.65
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
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.254
Admet Ext Ppb Applicability#Md
10.7355
Fda Maximum Daily Dose (Fdamdd)
0.149
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2571
Admet Ext Ppb Applicability#Mdpvalue
0.623723
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
9.94069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000165
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.102121
Quantitative Estimate Of Drug Likeness（Qed）
0.702