ITCMDBv1
IngredientID 49194

5,2',6'-trihydroxy-3''-gamma,gamma-dimethylallyl-2'',2''-dimethyl-3'',4''-dihydropyrano flavanone

C25H28O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
49194
Core Entity Id
92205
Source Entity Count
1
Preferred Name
5,2',6'-trihydroxy-3''-gamma,gamma-dimethylallyl-2'',2''-dimethyl-3'',4''-dihydropyrano flavanone
Name En
Pubchem Id
162860066
Smiles Canonical
CC(C)=CC[C@H]1Cc2c(cc3c(c2O)C(=O)C[C@@H](c2c(O)cccc2O)O3)OC1(C)C
Molecular Formula
C25H28O6
Molecular Weight
424.4860
Inchikey
MSWKDNVOKYRGEP-XOBRGWDASA-N
Inchi
InChI=1S/C25H28O6/c1-13(2)8-9-14-10-15-19(31-25(14,3)4)12-21-23(24(15)29)18(28)11-20(30-21)22-16(26)6-5-7-17(22)27/h5-8,12,14,20,26-27,29H,9-11H2,1-4H3/t14-,20-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
5.1600
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
96.2200
Molecular Volume
350.5400
Alogp
5.1600

Names

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

Name
5,2',6'-trihydroxy-3''-gamma,gamma-dimethylallyl-2'',2''-dimethyl-3'',4''-dihydropyrano flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,2',6'-trihydroxy-3''-gamma,gamma-dimethylallyl-2'',2''-dimethyl-3'',4''-dihydropyrano flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN030830
Etcm Ingredient
5,2',6'-trihydroxy-3''-gamma,gamma-dimethylallyl-2'',2''-dimethyl-3'',4''-dihydropyrano flavanone
Itcmdb Generated
ITX-INGREDIENT-044059A3AB1DITX-INGREDIENT-881C4C9171A3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.90882
Jx
1.68371
Jy
1.75265
Bic
0.72488
Cic
1.04536
Phi
5.61897
Sic
0.78899
Log D
5.16
Sc 0
31
Sc 1
34
Sc 2
52
Alog P
5.16
Chi 0
22.4993
Chi 1
14.5802
Chi 2
14.6243
Pmi X
173.666
Energy
47.48
Sc 3 C
16
Sc 3 P
70
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])([H])[C@]1([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
172
37 Flag
37
Chi 3 C
3.36092
Chi 3 P
11.6949
Chi V 0
18.2292
Chi V 1
10.5005
Chi V 2
9.14246
C Count
25
Kappa 1
24.1349
Kappa 2
9.33062
Kappa 3
4.8
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
117.532
Chi 3 Ch
0
Dipole X
-4.7997
Dipole Y
-3.08095
Dipole Z
-0.09147
Iac Mean
1.37057
Is Chiral
0
Tcm Name
败酱草
Chi V 3 C
1.84292
Chi V 3 P
6.2469
Es Sum D O
12.968
Es Sum T N
0
E Adj Equ
504.426
E Adj Mag
696.846
Hba Count
3
Hbd Count
3
Iac Total
80.8638
Jurs Rasa
0.74873
Jurs Rncg
0.1416
Jurs Rncs
5.12827
Jurs Rpcg
0.18016
Jurs Rpcs
1.21843
Jurs Rpsa
0.25126
Jurs Sasa
634.516
Jurs Tasa
475.082
Jurs Tpsa
159.433
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
114.585
Shadow Xz
73.0889
Shadow Yz
34.4004
Shadow Nu
3.32179
Tcm Name2
白花败酱
V Adj Equ
354.371
V Adj Mag
413.947
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-3''-gamma,gamma-dimethylallyl-2'',2''-dimethyl-3'',4''-dihydropyrano flavanone.mol2
Chi V 3 Ch
0
Dipole Mag
5.70417
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
31.35
Es Sum Ss O
12.236
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8659
Kappa 2 Am
7.96619
Kappa 3 Am
3.97497
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
6.016
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.187
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.16
Es Sum Dss C
0.915
Es Sum S Ch3
8.134
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-477.04
Jurs Dpsa 3
75.9219
Jurs Fnsa 1
0.8759
Jurs Fnsa 2
-2.2295
Jurs Fnsa 3
-0.10975
Jurs Fpsa 1
0.12409
Jurs Fpsa 2
0.11752
Jurs Fpsa 3
0.0099
Jurs Pnsa 1
555.778
Jurs Pnsa 2
-1414.65
Jurs Pnsa 3
-69.6378
Jurs Ppsa 1
78.7375
Jurs Ppsa 3
6.28406
Jurs Wnsa 1
352.65
Jurs Wnsa 2
-897.616
Jurs Wnsa 3
-44.1863
Jurs Wpsa 1
49.9602
Jurs Wpsa 3
3.98733
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
1.296
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.718
Es Sum Sss Nh
0
Es Sum Ssss C
-0.465
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
5.16
Admet Ext Ppb
4.57041
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
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.84905
Shadow Xyfrac
0.63434
Shadow Xzfrac
0.616
Shadow Yzfrac
0.6326
Strain Energy
36.75
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
424.189
Molecular Sasa
632.208
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.8528
Shadow Ylength
9.0987
Shadow Zlength
5.97652
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
552.884
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.688401
Admet Solubility
-5.837
Minimized Energy
10.73
Molecular Weight
424.190
Molecular Volume
350.54
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
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.804
Admet Ext Hepatotoxic
-0.521761
Admet Unknown Alog P98
0
Molecular Surface Area
431.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
1
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
13.3437
Fda Maximum Daily Dose (Fdamdd)
0.955
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.4722
Admet Ext Ppb Applicability#Mdpvalue
0.001619
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
13.9118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.587