ITCMDBv1
IngredientID 42020

5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

C18H16O6

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: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42020
Core Entity Id
85031
Source Entity Count
1
Preferred Name
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Name En
Pubchem Id
10830108
Smiles Canonical
COc1ccc(-c2coc3cc(OC)c(OC)c(O)c3c2=O)cc1
Molecular Formula
C18H16O6
Molecular Weight
328.3160
Inchikey
WPAFRCVVAONVFD-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-13-8-14(22-2)18(23-3)17(20)15(13)16(12)19/h4-9,20H,1-3H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.5750
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
74.2200
Molecular Volume
248.6700
Alogp
2.5750

Names

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

Name
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-4h-chromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN006517
Etcm Ingredient
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-4h-chromen-4-one
Itcmdb Generated
ITX-INGREDIENT-75ED421CDDB2ITX-INGREDIENT-CFFD812ABF78

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.77205
Jx
1.97976
Jy
2.09609
Bic
0.74144
Cic
0.8129
Phi
4.56733
Sic
0.8227
Log D
2.574
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
2.575
Chi 0
17.2672
Chi 1
11.6001
Chi 2
9.96205
Pmi X
104.877
Energy
49.25
Sc 3 C
9
Sc 3 P
53
Smiles
c1(OC([H])([H])[H])c([H])c(OC([H])=C(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.4723
Chi 3 P
9.26109
Chi V 0
13.4526
Chi V 1
7.14206
Chi V 2
5.04082
C Count
18
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.61836
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
86.823
Chi 3 Ch
0
Dipole X
3.30954
Dipole Y
-2.52405
Dipole Z
0.00074
Iac Mean
1.45771
Is Chiral
0
Tcm Name
射干
Admet Bbb
-0.526
Chi V 3 C
0.56185
Chi V 3 P
3.78475
Es Sum D O
12.824
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
5
Hbd Count
1
Iac Total
58.3087
Jurs Rasa
0.75615
Jurs Rncg
0.16399
Jurs Rncs
4.00623
Jurs Rpcg
0.18843
Jurs Rpcs
1.36534
Jurs Rpsa
0.24384
Jurs Sasa
506.909
Jurs Tasa
383.302
Jurs Tpsa
123.607
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.7726
Shadow Xz
49.684
Shadow Yz
22.6884
Shadow Nu
5.10077
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/射干/structure/5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
4.1622
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
10.41
Es Sum Ss O
20.917
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5058
Kappa 2 Am
6.64107
Kappa 3 Am
2.80701
Num Chains
6
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
8.483
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.648
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.358
Es Sum Dss C
-0.035
Es Sum S Ch3
4.391
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
75.6526
Jurs Dpsa 3
58.1421
Jurs Fnsa 1
0.42537
Jurs Fnsa 2
-0.92716
Jurs Fnsa 3
-0.08415
Jurs Fpsa 1
0.57462
Jurs Fpsa 2
0.6116
Jurs Fpsa 3
0.03055
Jurs Pnsa 1
215.628
Jurs Pnsa 2
-469.985
Jurs Pnsa 3
-42.6551
Jurs Ppsa 1
291.281
Jurs Ppsa 3
15.487
Jurs Wnsa 1
109.304
Jurs Wnsa 2
-238.239
Jurs Wnsa 3
-21.6223
Jurs Wpsa 1
147.653
Jurs Wpsa 3
7.85047
Num Pi Bonds
0
Tcm Name En
Belamcanda chinensis (L.) DC.
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
73.836
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
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
6
Num H Donors
1
Admet Alog P98
2.575
Admet Ext Ppb
-0.35531
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.26241
Shadow Xyfrac
0.63592
Shadow Xzfrac
0.84227
Shadow Yzfrac
0.79328
Strain Energy
39.9
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
328.095
Molecular Sasa
522.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.346
Shadow Ylength
8.41033
Shadow Zlength
3.40066
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Molecular Savol
462.952
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.52272
Admet Solubility
-3.675
Minimized Energy
9.35
Molecular Weight
328.090
Molecular Volume
248.67
Molecular Weight
328.316
Num Macro Chains
0
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.438
Admet Ext Hepatotoxic
2.63988
Admet Unknown Alog P98
0
Molecular Surface Area
330.6
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
6
Molecular Polar Surface Area
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
9.85275
Fda Maximum Daily Dose (Fdamdd)
0.060
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.76219
Admet Ext Ppb Applicability#Mdpvalue
0.93469
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
9.91096
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.163016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.108626
Quantitative Estimate Of Drug Likeness（Qed）
0.792