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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44686
- Core Entity Id
- 87697
- Source Entity Count
- 1
- Preferred Name
- 5,2',6'-trihydroxy-2'',2''-dimethylpyrano flavanone
- Name En
- Pubchem Id
- 102180649
- Smiles Canonical
- CC1(C)C=Cc2c(cc3c(c2O)C(=O)C[C@@H](c2c(O)cccc2O)O3)O1
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3530
- Inchikey
- GLRTXWXOVXNDGS-HNNXBMFYSA-N
- Inchi
- InChI=1S/C20H18O6/c1-20(2)7-6-10-14(26-20)9-16-18(19(10)24)13(23)8-15(25-16)17-11(21)4-3-5-12(17)22/h3-7,9,15,21-22,24H,8H2,1-2H3/t15-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1610
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 96.2200
- Molecular Volume
- 270.9600
- Alogp
- 3.1610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,2',6'-trihydroxy-2'',2''-dimethylpyrano flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,2',6'-trihydroxy-2'',2''-dimethylpyrano flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015921
Etcm Ingredient
5,2',6'-trihydroxy-2'',2''-dimethylpyrano flavanone
Itcmdb Generated
ITX-INGREDIENT-8823BE14375AITX-INGREDIENT-9A1EA0CEF1A5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79237
Jx
1.75553
Jy
1.83735
Bic
0.72797
Cic
0.90806
Phi
3.83482
Sic
0.80681
Log D
3.16
Sc 0
26
Sc 1
29
Sc 2
45
Alog P
3.161
Chi 0
18.6375
Chi 1
12.2657
Chi 2
12.4348
Pmi X
165.183
Energy
49.96
Sc 3 C
14
Sc 3 P
61
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])Oc(c([H])c(O[C@]([H])(c2c(O[H])c([H])c([H])c([H])c2O[H])C([H])([H])C3=O)c3c4O[H])c4C([H])=C1[H]
Zagreb
148
37 Flag
37
Chi 3 C
2.96496
Chi 3 P
10.1215
Chi V 0
14.3149
Chi V 1
8.25554
Chi V 2
6.99269
C Count
20
Kappa 1
19.3222
Kappa 2
7.11111
Kappa 3
3.56033
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
94.821
Chi 3 Ch
0
Dipole X
0.67238
Dipole Y
1.27345
Dipole Z
-0.0533
Iac Mean
1.43654
Is Chiral
0
Tcm Name
败酱草
Admet Bbb
-0.721
Chi V 3 C
1.39369
Chi V 3 P
4.59127
Es Sum D O
12.657
Es Sum T N
0
E Adj Equ
412.803
E Adj Mag
584.267
Hba Count
3
Hbd Count
3
Iac Total
63.208
Jurs Rasa
0.69255
Jurs Rncg
0.15452
Jurs Rncs
5.52989
Jurs Rpcg
0.17185
Jurs Rpcs
1.16221
Jurs Rpsa
0.30744
Jurs Sasa
518.583
Jurs Tasa
359.149
Jurs Tpsa
159.433
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
91.5239
Shadow Xz
54.1718
Shadow Yz
32.7759
Shadow Nu
2.59253
Tcm Name2
白花败酱
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/败酱草/白花败酱/structure/5,2',6'-trihydroxy-2'',2''-dimethylpyrano flavanone.mol2
Chi V 3 Ch
0
Dipole Mag
1.44105
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
30.673
Es Sum Ss O
11.713
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0833
Kappa 2 Am
5.83641
Kappa 3 Am
2.81384
Num Chains
7
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
5.895
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.73
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.528
Es Sum Dss C
-0.336
Es Sum S Ch3
3.745
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.074
Jurs Dpsa 3
70.9714
Jurs Fnsa 1
0.79414
Jurs Fnsa 2
-1.85238
Jurs Fnsa 3
-0.12418
Jurs Fpsa 1
0.20585
Jurs Fpsa 2
0.2044
Jurs Fpsa 3
0.01268
Jurs Pnsa 1
411.828
Jurs Pnsa 2
-960.61
Jurs Pnsa 3
-64.3951
Jurs Ppsa 1
106.755
Jurs Ppsa 3
6.57629
Jurs Wnsa 1
213.567
Jurs Wnsa 2
-498.156
Jurs Wnsa 3
-33.3942
Jurs Wpsa 1
55.3611
Jurs Wpsa 3
3.41035
Num Pi Bonds
0
Tcm Name En
Herba Patriniae
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.111
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.861
Es Sum Sss Nh
0
Es Sum Ssss C
-0.554
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
3.161
Admet Ext Ppb
2.95015
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
2
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
18
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
3.75704
Shadow Xyfrac
0.66733
Shadow Xzfrac
0.60877
Shadow Yzfrac
0.61956
Strain Energy
36.36
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
354.11
Molecular Sasa
525.538
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1887
Shadow Ylength
9.02962
Shadow Zlength
5.85864
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Molecular Savol
466.266
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.45785
Admet Solubility
-4.306
Minimized Energy
13.6
Molecular Weight
354.110
Molecular Volume
270.96
Molecular Weight
354.353
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.31
Admet Ext Hepatotoxic
-1.65777
Admet Unknown Alog P98
0
Molecular Surface Area
337.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.308
Admet Ext Ppb Applicability#Md
13.2729
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4596
Admet Ext Ppb Applicability#Mdpvalue
0.002114
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
12.0075
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000157
Quantitative Estimate Of Drug Likeness（Qed）
0.723