ITCMDBv1
IngredientID 35189

Threo-dihydroxydehydrodiconiferyl alcohol

C20H24O8

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35189
Core Entity Id
42299
Source Entity Count
1
Preferred Name
Threo-dihydroxydehydrodiconiferyl alcohol
Name En
Pubchem Id
5317204
Smiles Canonical
COc1cc([C@H]2Oc3c(OC)cc([C@H](O)[C@@H](O)CO)cc3[C@@H]2CO)ccc1O
Molecular Formula
C20H24O8
Molecular Weight
392.4040
Inchikey
APJXMEVQVACVMD-YKXNEBCKSA-N
Inchi
InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15?,18?,19?/m0/s1
Isomeric Smiles
COC1=CC(=CC2=C1OC([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(C(CO)O)O
Cas Id
Ob Score
27.8516
Mol Logp
1.0056
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
7
Drug Likeness
0.4720
Polar Surface Area
128.8400
Molecular Volume
311.7800
Alogp
0.6980

Names

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

Name
Threo-Dihydroxydehydrodiconiferyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Threo-dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Threo-dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
threo-Dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Threo-dihydroxydehydrodiconiferyl alcohol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

杜仲DU ZHONGEucommia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046353
Npass
NPC211764
Tcmid
5802
Tcmsp
MOL009032
Sym Map
SMIT00935
Pub Chem
5317204
Tcmbank
TCMBANKIN052874
Itcmdb Generated
ITX-INGREDIENT-BE33AC982BDC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85182
Jx
1.96363
Jy
2.07103
Bic
0.74504
Cic
0.95553
Phi
6.43416
Sic
0.80123
Log D
0.641
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
0.698
Chi 0
20.4219
Chi 1
13.4426
Chi 2
11.6626
In Ch I
InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15?,18?,19?/m0/s1
Mol Wt
392.4040000000001
Pmi X
244.727
Energy
62.01
Sc 3 C
11
Sc 3 P
61
Smiles
c1([H])c([H])c([C@]2([H])[C@@]([H])(C([H])([H])O[H])c(c([H])c([C@@](O[H])([H])[C@@]([H])(O[H])C([H])([H])O[H])c([H])c3OC([H])([H])[H])c3O2)c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
146
Chi 3 C
1.87485
Chi 3 P
10.7939
Chi V 0
15.5712
Chi V 1
8.77895
Chi V 2
6.59507
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.54179
Mol Log P
1.005599999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.776
Chi 3 Ch
0
Dipole X
-4.14352
Dipole Y
-0.15421
Dipole Z
1.82181
Iac Mean
1.46048
In Ch Ikey
APJXMEVQVACVMD-YKXNEBCKSA-N
Is Chiral
0
Ob Score
27.8515904327.852
Suppress
0
Tcm Name
杜仲
Chi V 3 C
0.87505
Chi V 3 P
4.95761
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
3
Hbd Count
5
Iac Total
75.9452
Jurs Rasa
0.59555
Jurs Rncg
0.12509
Jurs Rncs
4.31605
Jurs Rpcg
0.11139
Jurs Rpcs
0.67262
Jurs Rpsa
0.40444
Jurs Sasa
586.013
Jurs Tasa
349.005
Jurs Tpsa
237.007
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
106.841
Shadow Xz
54.595
Shadow Yz
36.3207
Shadow Nu
3.67364
Tcm Name2
DU ZHONG
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8408.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.52896
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
48.989
Es Sum Ss O
16.587
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.844
Kappa 2 Am
8.64307
Kappa 3 Am
3.84834
Num Hdonors
5
Num Chains
8
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
7.94
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.661
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
2.887
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.9856
Jurs Dpsa 3
107.824
Jurs Fnsa 1
0.57507
Jurs Fnsa 2
-1.81837
Jurs Fnsa 3
-0.15782
Jurs Fpsa 1
0.42492
Jurs Fpsa 2
0.41855
Jurs Fpsa 3
0.02618
Jurs Pnsa 1
336.999
Jurs Pnsa 2
-1065.58
Jurs Pnsa 3
-92.4817
Jurs Ppsa 1
249.014
Jurs Ppsa 3
15.3428
Jurs Wnsa 1
197.486
Jurs Wnsa 2
-624.445
Jurs Wnsa 3
-54.1954
Jurs Wpsa 1
145.925
Jurs Wpsa 3
8.99106
Num Pi Bonds
0
Tcm Name En
Eucommia
Admet Psa 2 D
130.867
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.845
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.722
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
0.699
Admet Ext Ppb
-7.32867
Drug Likeness
0.472
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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 Hacceptors
8
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.48937
Shadow Xyfrac
0.58003
Shadow Xzfrac
0.73127
Shadow Yzfrac
0.72437
Strain Energy
37.05
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
392.147
Molecular Sasa
589.878
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5609
Shadow Ylength
11.1224
Shadow Zlength
4.50804
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC2=C1OC([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(C(CO)O)O
Molecular Savol
516.422
Molecule Weight
392.44
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29619
Admet Solubility
-1.726
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C(C(CO)O)O
Minimized Energy
24.96
Molecular Volume
311.78
Molecular Weight
392.4
Molecule Formula
C20H24O8
Num Macro Chains
0
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.564
Admet Ext Hepatotoxic
-5.6986
Admet Unknown Alog P98
0
Molecular Surface Area
391
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
128.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
11.7201
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5568
Admet Ext Ppb Applicability#Mdpvalue
0.168476
Molecular Fractional Polar Surface Area
0.329
Admet Ext Hepatotoxic Applicability#Md
9.1827
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.367307