Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42465
- Core Entity Id
- 85476
- Source Entity Count
- 1
- Preferred Name
- (2S)-7,8-dimethoxy-5beta-Dglucopyranosyloxyflavanone
- Name En
- Pubchem Id
- 162967688
- Smiles Canonical
- COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1OC)O[C@H](c1ccccc1)CC2=O
- Molecular Formula
- C23H26O10
- Molecular Weight
- 462.4470
- Inchikey
- HTJQSWAVTHDBPX-GJKZRKNXSA-N
- Inchi
- InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.8950
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 144.1400
- Molecular Volume
- 356.7100
- Alogp
- 0.8950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-7,8-dimethoxy-5beta-Dglucopyranosyloxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-7,8-dimethoxy-5beta-dglucopyranosyloxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008061
Etcm Ingredient
(2s)-7,8-dimethoxy-5beta-dglucopyranosyloxyflavanone
Itcmdb Generated
ITX-INGREDIENT-B4C0E8C376E8ITX-INGREDIENT-D260A95070BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02092
Jx
1.65264
Jy
1.76925
Bic
0.74101
Cic
1.02346
Phi
7.19339
Sic
0.7971
Log D
0.895
Sc 0
33
Sc 1
36
Sc 2
52
Alog P
0.895
Chi 0
23.6979
Chi 1
15.8878
Chi 2
14.0614
Pmi X
329.775
Energy
73.51
Sc 3 C
13
Sc 3 P
74
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c(O[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C3=O)c3c(O[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c1[H]
Zagreb
176
37 Flag
37
Chi 3 C
2.19632
Chi 3 P
12.8996
Chi V 0
18.0808
Chi V 1
10.4008
Chi V 2
7.77394
C Count
23
Kappa 1
26.0741
Kappa 2
11.3728
Kappa 3
5.25931
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
112.398
Chi 3 Ch
0
Dipole X
2.78555
Dipole Y
1.79551
Dipole Z
2.05306
Iac Mean
1.4848
Is Chiral
0
Tcm Name
穿心莲
Chi V 3 C
0.94411
Chi V 3 P
5.76237
Es Sum D O
13.228
Es Sum T N
0
E Adj Equ
522.351
E Adj Mag
696.846
Hba Count
6
Hbd Count
4
Iac Total
87.6033
Jurs Rasa
0.63028
Jurs Rncg
0.10242
Jurs Rncs
5.07028
Jurs Rpcg
0.11464
Jurs Rpcs
0.88603
Jurs Rpsa
0.36971
Jurs Sasa
644.54
Jurs Tasa
406.247
Jurs Tpsa
238.293
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
122.472
Shadow Xz
62.0085
Shadow Yz
41.734
Shadow Nu
3.28554
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/(2S)-7,8-dimethoxy-5beta-Dglucopyranosyloxyflavanone.mol2
Chi V 3 Ch
0
Dipole Mag
3.89849
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
39.859
Es Sum Ss O
28.196
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.893
Kappa 2 Am
9.93519
Kappa 3 Am
4.45009
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.632
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.361
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.301
Es Sum S Ch3
2.816
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.03
Jurs Dpsa 3
114.202
Jurs Fnsa 1
0.61328
Jurs Fnsa 2
-2.35638
Jurs Fnsa 3
-0.1494
Jurs Fpsa 1
0.38671
Jurs Fpsa 2
0.64805
Jurs Fpsa 3
0.02778
Jurs Pnsa 1
395.285
Jurs Pnsa 2
-1518.78
Jurs Pnsa 3
-96.2931
Jurs Ppsa 1
249.255
Jurs Ppsa 3
17.9087
Jurs Wnsa 1
254.777
Jurs Wnsa 2
-978.912
Jurs Wnsa 3
-62.0648
Jurs Wpsa 1
160.655
Jurs Wpsa 3
11.5429
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
145.213
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
4
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.591
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.039
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
0.895
Admet Ext Ppb
-13.9861
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
26
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.72761
Shadow Xyfrac
0.5731
Shadow Xzfrac
0.61734
Shadow Yzfrac
0.64164
Strain Energy
48.5
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
462.153
Molecular Sasa
655.065
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1662
Shadow Ylength
11.7635
Shadow Zlength
5.52913
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
574.443
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.47004
Admet Solubility
-2.886
Minimized Energy
25.01
Molecular Weight
462.150
Molecular Volume
356.71
Molecular Weight
462.447
Num Macro Chains
0
Molecular Formula
C23H26O10
Molecular Formula
C23H26O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
215.65
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.976
Admet Ext Hepatotoxic
-7.88617
Admet Unknown Alog P98
0
Molecular Surface Area
442.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
144.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
12.7043
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.4916
Admet Ext Ppb Applicability#Mdpvalue
0.014646
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
11.1541
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003753
Quantitative Estimate Of Drug Likeness（Qed）
0.481