ITCMDBv1
IngredientID 50832

5,7,2',6'-tetrahydroxy-6,8-di(gamma,gammadimethylallyl) flavanone

C25H28O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
50832
Core Entity Id
93843
Source Entity Count
1
Preferred Name
5,7,2',6'-tetrahydroxy-6,8-di(gamma,gammadimethylallyl) flavanone
Name En
Pubchem Id
163048137
Smiles Canonical
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1c(O)cccc1O)O2
Molecular Formula
C25H28O6
Molecular Weight
424.4860
Inchikey
ILTTZDSANMIMOU-HXUWFJFHSA-N
Inchi
InChI=1S/C25H28O6/c1-13(2)8-10-15-23(29)16(11-9-14(3)4)25-22(24(15)30)19(28)12-20(31-25)21-17(26)6-5-7-18(21)27/h5-9,20,26-27,29-30H,10-12H2,1-4H3/t20-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
5.8450
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
Polar Surface Area
107.2200
Molecular Volume
358.0900
Alogp
5.8450

Names

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

Name
5,7,2',6'-tetrahydroxy-6,8-di(gamma,gammadimethylallyl) flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,2',6'-tetrahydroxy-6,8-di(gamma,gammadimethylallyl) flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN035989
Etcm Ingredient
5,7,2',6'-tetrahydroxy-6,8-di(gamma,gammadimethylallyl) flavanone
Itcmdb Generated
ITX-INGREDIENT-A79DBE473093ITX-INGREDIENT-B29BC142640E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.44597
Jx
2.14888
Jy
2.22769
Bic
0.63905
Cic
1.50822
Phi
6.88774
Sic
0.69556
Log D
5.844
Sc 0
31
Sc 1
33
Sc 2
48
Alog P
5.845
Chi 0
22.8695
Chi 1
14.612
Chi 2
13.9011
Pmi X
409.5
Energy
52.11
Sc 3 C
13
Sc 3 P
64
Smiles
c1(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]([H])(c2c(O[H])c([H])c([H])c([H])c2O[H])C([H])([H])C3=O)c3c1O[H]
Zagreb
162
37 Flag
37
Chi 3 C
2.70564
Chi 3 P
10.9161
Chi V 0
18.1908
Chi V 1
10.1838
Chi V 2
8.27337
C Count
25
Kappa 1
25.6198
Kappa 2
10.9505
Kappa 3
5.74218
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
120.609
Chi 3 Ch
0
Dipole X
-1.46812
Dipole Y
5.85839
Dipole Z
-0.07899
Iac Mean
1.37057
Is Chiral
0
Tcm Name
败酱草
Chi V 3 C
1.33623
Chi V 3 P
5.31617
Es Sum D O
13.088
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
2
Hbd Count
4
Iac Total
80.8638
Jurs Rasa
0.76416
Jurs Rncg
0.13355
Jurs Rncs
2.94781
Jurs Rpcg
0.18988
Jurs Rpcs
1.28412
Jurs Rpsa
0.23583
Jurs Sasa
631.503
Jurs Tasa
482.569
Jurs Tpsa
148.933
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
123.564
Shadow Xz
53.17
Shadow Yz
39.8489
Shadow Nu
4.17763
Tcm Name2
白花败酱
V Adj Equ
346.895
V Adj Mag
398.93
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/5,7,2',6'-tetrahydroxy-6,8-di(gamma,gammadimethylallyl) flavanone.mol2
Chi V 3 Ch
0
Dipole Mag
6.04006
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
42.322
Es Sum Ss O
6.05
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.0615
Kappa 2 Am
9.2587
Kappa 3 Am
4.68513
Num Chains
10
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
4.291
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.064
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.758
Es Sum Dss C
1.645
Es Sum S Ch3
7.66
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-455.671
Jurs Dpsa 3
75.0101
Jurs Fnsa 1
0.86078
Jurs Fnsa 2
-2.32307
Jurs Fnsa 3
-0.10838
Jurs Fpsa 1
0.13921
Jurs Fpsa 2
0.1251
Jurs Fpsa 3
0.0104
Jurs Pnsa 1
543.587
Jurs Pnsa 2
-1467.02
Jurs Pnsa 3
-68.4419
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
6.56823
Jurs Wnsa 1
343.277
Jurs Wnsa 2
-926.429
Jurs Wnsa 3
-43.2212
Jurs Wpsa 1
55.5189
Jurs Wpsa 3
4.14785
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
109.492
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.4
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.951
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
5.845
Admet Ext Ppb
3.18674
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
2
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.29384
Shadow Xyfrac
0.56225
Shadow Xzfrac
0.76467
Shadow Yzfrac
0.7575
Strain Energy
43.66
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
424.189
Molecular Sasa
656.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0436
Shadow Ylength
12.8943
Shadow Zlength
4.07972
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
575.587
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.02199
Admet Solubility
-5.762
Minimized Energy
8.45
Molecular Weight
424.190
Molecular Volume
358.09
Molecular Weight
424.486
Num Macro Chains
0
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.447
Admet Ext Hepatotoxic
1.17846
Admet Unknown Alog P98
0
Molecular Surface Area
444.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
13.6059
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9599
Admet Ext Ppb Applicability#Mdpvalue
0.000573
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
14.1675
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.490