ITCMDBv1
IngredientID 44148

2-(2', 4'-dihydroxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano [2,3-d] chroman-4-one

C25H26O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44148
Core Entity Id
87159
Source Entity Count
1
Preferred Name
2-(2', 4'-dihydroxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano [2,3-d] chroman-4-one
Name En
Pubchem Id
137634307
Smiles Canonical
CC(C)=CCc1c2c(cc3c1O[C@H](c1ccc(O)cc1O)CC3=O)C=CC(C)(C)O2
Molecular Formula
C25H26O5
Molecular Weight
406.4710
Inchikey
LXNLNOQFXKTBRA-QFIPXVFZSA-N
Inchi
InChI=1S/C25H26O5/c1-14(2)5-7-18-23-15(9-10-25(3,4)30-23)11-19-21(28)13-22(29-24(18)19)17-8-6-16(26)12-20(17)27/h5-6,8-12,22,26-27H,7,13H2,1-4H3/t22-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
5.2590
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
75.9900
Molecular Volume
331.6800
Alogp
5.2590

Names

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

Name
2-(2', 4'-dihydroxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano [2,3-d] chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(2', 4'-dihydroxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano [2,3-d] chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
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.

山豆根Sophora tonkinensis2.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
TCMBANKIN014006
Etcm Ingredient
2-(2', 4'-dihydroxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano [2,3-d] chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-30C3E97CFC7CITX-INGREDIENT-6865491B6780

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.80623
Jx
1.80689
Jy
1.87136
Bic
0.70586
Cic
1.10065
Phi
5.24057
Sic
0.77569
Log D
5.259
Sc 0
30
Sc 1
33
Sc 2
50
Alog P
5.259
Chi 0
21.629
Chi 1
14.1427
Chi 2
14.2975
Pmi X
285.155
Energy
48.18
Sc 3 C
15
Sc 3 P
65
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])Oc(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(O[H])c([H])c2[H])C([H])([H])C3=O)c3c4[H])c4C([H])=C1[H]
Zagreb
166
37 Flag
37
Chi 3 C
3.38918
Chi 3 P
10.9715
Chi V 0
17.6522
Chi V 1
10.0764
Chi V 2
8.65151
C Count
25
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
5.01017
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
117.37
Chi 3 Ch
0
Dipole X
0.73471
Dipole Y
6.25453
Dipole Z
0.14885
Iac Mean
1.34454
Is Chiral
0
Tcm Name
山豆根
Chi V 3 C
1.74105
Chi V 3 P
5.39085
Es Sum D O
13.059
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
3
Hbd Count
2
Iac Total
75.2944
Jurs Rasa
0.76503
Jurs Rncg
0.16157
Jurs Rncs
8.41365
Jurs Rpcg
0.20559
Jurs Rpcs
1.34075
Jurs Rpsa
0.23496
Jurs Sasa
599.207
Jurs Tasa
458.417
Jurs Tpsa
140.79
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
112.422
Shadow Xz
57.8961
Shadow Yz
42.5782
Shadow Nu
2.80706
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/2-(2', 4'-dihydroxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano [2,3-d] chroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
6.29929
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
19.885
Es Sum Ss O
12.585
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.6927
Kappa 2 Am
7.59772
Kappa 3 Am
4.05349
Num Chains
8
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
6.152
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.797
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.063
Es Sum Dss C
1.106
Es Sum S Ch3
8.019
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-439.316
Jurs Dpsa 3
67.4393
Jurs Fnsa 1
0.86658
Jurs Fnsa 2
-1.93525
Jurs Fnsa 3
-0.10349
Jurs Fpsa 1
0.13341
Jurs Fpsa 2
0.10902
Jurs Fpsa 3
0.00906
Jurs Pnsa 1
519.262
Jurs Pnsa 2
-1159.61
Jurs Pnsa 3
-62.0075
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
5.43187
Jurs Wnsa 1
311.145
Jurs Wnsa 2
-694.848
Jurs Wnsa 3
-37.1553
Jurs Wpsa 1
47.9037
Jurs Wpsa 3
3.25481
Num Pi Bonds
0
Tcm Name En
Sophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.682
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.638
Es Sum Sss Nh
0
Es Sum Ssss C
-0.465
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
5.259
Admet Ext Ppb
1.47524
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
3
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
26
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.84994
Shadow Xyfrac
0.56745
Shadow Xzfrac
0.60281
Shadow Yzfrac
0.60327
Strain Energy
35.56
Es Count Ss Ch2
2
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
406.178
Molecular Sasa
620.521
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4195
Shadow Ylength
12.066
Shadow Zlength
5.84934
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
545.329
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.589085
Admet Solubility
-6.122
Minimized Energy
12.62
Molecular Weight
406.180
Molecular Volume
331.68
Molecular Weight
406.471
Num Macro Chains
0
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.866
Admet Ext Hepatotoxic
-3.10299
Admet Unknown Alog P98
0
Molecular Surface Area
417.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
12.6421
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.107
Admet Ext Ppb Applicability#Mdpvalue
0.01769
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
12.3576
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.659