ITCMDBv1
IngredientID 3822

3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran

C20H24O6

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3822
Core Entity Id
7436
Source Entity Count
1
Preferred Name
3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran
Name En
Pubchem Id
Smiles Canonical
Molecular Formula
C20H24O6
Molecular Weight
360.4400
Inchikey
Inchi
Isomeric Smiles
Cas Id
Ob Score
5.5260
Mol Logp
2.5130
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
88.3800
Molecular Volume
298.0600
Alogp
2.5130

Names

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

Name
3-(Alpha,4-Dihydroxy-3-Methoxybenzyl)-4-(Hydroxy-3-Methoxybenzyl) Tetrahydrofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(alpha,4-Dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(alpha,4-Dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Role
alias
Source
TCMBank
Preferred
No
Name
3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(α,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(α,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Role
alias
Source
TCMBank
Preferred
No
Name
3-(α,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran3-(α,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007926
Tcmid
258955966
Tcmsp
MOL004171
Sym Map
SMIT06135
Tcmbank
TCMBANKIN045783
Etcm Ingredient
3-(alpha,4-Dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran
Itcmdb Generated
ITX-INGREDIENT-E9BD2449C8AA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85428
Jx
1.7101
Jy
1.79038
Bic
0.7576
Cic
0.84615
Phi
6.03008
Sic
0.81998
Log D
2.5
Sc 0
26
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
2.513
Chi 0
18.6814
Chi 1
12.5284
Chi 2
10.9931
Pmi X
168.681
Energy
50.56
Sc 3 C
9
Sc 3 P
52
Zagreb
134
Chi 3 C
1.67072
Chi 3 P
9.69573
Chi V 0
14.8839
Chi V 1
8.51721
Chi V 2
6.54783
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
4.8994
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.619
Chi 3 Ch
0
Dipole X
-1.36187
Dipole Y
-0.24004
Dipole Z
-1.40908
Iac Mean
1.4041
Is Chiral
0
Ob Score
5.5265.5261925.526192384
Suppress
0
Admet Bbb
-0.789
Chi V 3 C
0.83831
Chi V 3 P
4.9406
Es Sum D O
0
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
3
Hbd Count
3
Iac Total
70.2054
Jurs Rasa
0.65711
Jurs Rncg
0.15614
Jurs Rncs
5.55443
Jurs Rpcg
0.14926
Jurs Rpcs
1.04552
Jurs Rpsa
0.34288
Jurs Sasa
575.593
Jurs Tasa
378.23
Jurs Tpsa
197.363
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
99.7031
Shadow Xz
60.2607
Shadow Yz
37.9057
Shadow Nu
3.21281
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/2417.mol2
Reference
426
Chi V 3 Ch
0
Dipole Mag
1.97428
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
30.314
Es Sum Ss O
15.913
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.9753
Kappa 2 Am
8.26243
Kappa 3 Am
4.14604
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.136
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.603
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
Es Sum S Ch3
2.993
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-136.016
Jurs Dpsa 3
88.6765
Jurs Fnsa 1
0.61815
Jurs Fnsa 2
-1.53591
Jurs Fnsa 3
-0.1338
Jurs Fpsa 1
0.38184
Jurs Fpsa 2
0.26828
Jurs Fpsa 3
0.02026
Jurs Pnsa 1
355.804
Jurs Pnsa 2
-884.057
Jurs Pnsa 3
-77.0122
Jurs Ppsa 1
219.789
Jurs Ppsa 3
11.6643
Jurs Wnsa 1
204.799
Jurs Wnsa 2
-508.857
Jurs Wnsa 3
-44.3277
Jurs Wpsa 1
126.509
Jurs Wpsa 3
6.71391
Num Pi Bonds
0
Admet Psa 2 D
89.236
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.72
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.682
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.513
Admet Ext Ppb
-2.44608
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
0
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
24
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
4.13686
Shadow Xyfrac
0.56528
Shadow Xzfrac
0.6254
Shadow Yzfrac
0.69047
Strain Energy
36.95
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
360.157
Molecular Sasa
575.016
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.5946
Shadow Ylength
10.0245
Shadow Zlength
5.47637
Admet Bbb Level
3
Molecular Savol
502.021
Molecule Weight
360.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.37906
Admet Solubility
-2.864
Herb Alias Names
3-(α,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran
Minimized Energy
13.61
Molecular Weight
360.160
Molecular Volume
298.06
Molecular Weight
360.44
Num Macro Chains
0
Molecular Formula
C20H24O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
141.248
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.67
Admet Ext Hepatotoxic
-5.81133
Admet Unknown Alog P98
0
Molecular Surface Area
367.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
88.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
10.1292
Fda Maximum Daily Dose (Fdamdd)
0.823
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1399
Admet Ext Ppb Applicability#Mdpvalue
0.871045
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.8594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009599
Quantitative Estimate Of Drug Likeness（Qed）
0.734