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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39560
- Core Entity Id
- 74689
- Source Entity Count
- 1
- Preferred Name
- (+)-1-hydroxypinoresinol
- Name En
- Pubchem Id
- 71719761
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC)O)O
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3890
- Inchikey
- JNNJGAAXLBQGKG-WNISUXOKSA-N
- Inchi
- InChI=1S/C20H22O7/c1-24-16-5-3-11(7-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-17(25-2)15(22)8-12/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3051
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7550
- Polar Surface Area
- 97.6100
- Molecular Volume
- 297.0300
- Alogp
- 1.6660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-1-Hydroxypinoresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-1-Hydroxypinoresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-1-hydroxypinoresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-1-hydroxypinoresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
疏花缬草*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU HUA JIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laxflower Valeriana*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2313552
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2313552
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
疏花缬草*SHU HUA JIE CAOLaxflower Valeriana*CHEMBL2313552
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002659
Npass
NPC207400
Tcmid
10651
Pub Chem
71719761
Tcmbank
TCMBANKIN038949
Etcm Ingredient
(+)-1-Hydroxypinoresinol
Itcmdb Generated
ITX-INGREDIENT-740A673D522C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58785
Jx
1.57194
Jy
1.66206
Bic
0.69398
Cic
1.16702
Phi
4.77184
Sic
0.75456
Log D
1.666
Sc 0
27
Sc 1
30
Sc 2
45
Alog P
1.666
Chi 0
19.1814
Chi 1
12.9737
Chi 2
11.9362
In Ch I
InChI=1S/C20H22O7/c1-24-16-5-3-11(7-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-17(25-2)15(22)8-12/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1
Mol Wt
374.3890000000001
Pmi X
128.909
Energy
69.3
Sc 3 C
13
Sc 3 P
65
Zagreb
150
37 Flag
37
Chi 3 C
2.20262
Chi 3 P
11.0453
Chi V 0
15.085
Chi V 1
8.67022
Chi V 2
6.90527
C Count
20
Kappa 1
20.28
Kappa 2
8.02469
Kappa 3
3.54461
Mol Log P
2.3051
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
95.407
Chi 3 Ch
0
Dipole X
-0.78697
Dipole Y
-0.35124
Dipole Z
-0.77424
Iac Mean
1.44741
In Ch Ikey
JNNJGAAXLBQGKG-WNISUXOKSA-N
Is Chiral
0
Tcm Name
疏花缬草*
Admet Bbb
-1.192
Chi V 3 C
1.05917
Chi V 3 P
5.43696
Es Sum D O
0
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
4
Hbd Count
2
Iac Total
70.9232
Jurs Rasa
0.64704
Jurs Rncg
0.13836
Jurs Rncs
4.29922
Jurs Rpcg
0.1246
Jurs Rpcs
0
Jurs Rpsa
0.35295
Jurs Sasa
559.169
Jurs Tasa
361.806
Jurs Tpsa
197.363
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
98.2502
Shadow Xz
57.913
Shadow Yz
32.9836
Shadow Nu
2.95771
Tcm Name2
SHU HUA JIE CAO
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/10652.mol2
Reference
4656, 4986
Chi V 3 Ch
0
Dipole Mag
1.1585
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
30.968
Es Sum Ss O
22.197
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5199
Kappa 2 Am
6.95682
Kappa 3 Am
2.97407
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.906
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.262
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
2.954
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.7103
Jurs Dpsa 3
90.0807
Jurs Fnsa 1
0.57842
Jurs Fnsa 2
-1.60462
Jurs Fnsa 3
-0.13559
Jurs Fpsa 1
0.42157
Jurs Fpsa 2
0.42621
Jurs Fpsa 3
0.02551
Jurs Pnsa 1
323.44
Jurs Pnsa 2
-897.252
Jurs Pnsa 3
-75.8146
Jurs Ppsa 1
235.73
Jurs Ppsa 3
14.2661
Jurs Wnsa 1
180.858
Jurs Wnsa 2
-501.716
Jurs Wnsa 3
-42.3932
Jurs Wpsa 1
131.813
Jurs Wpsa 3
7.97717
Num Pi Bonds
0
Tcm Name En
Laxflower Valeriana*
Admet Psa 2 D
98.166
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.428
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.259
Es Sum Sss Nh
0
Es Sum Ssss C
-1.211
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
1.666
Admet Ext Ppb
-2.68388
Drug Likeness
0.755
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 Hacceptors
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
21
Organic Count
27
Rad Of Gyration
3.32158
Shadow Xyfrac
0.68244
Shadow Xzfrac
0.60837
Shadow Yzfrac
0.67762
Strain Energy
38.45
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
374.137
Molecular Sasa
555.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7796
Shadow Ylength
8.57992
Shadow Zlength
5.67315
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)OC)O)O
Molecular Savol
487.149
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.43161
Admet Solubility
-2.862
Canonical Smiles
COC1=C(C=C(C=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC)O)O
Herb Alias Names
CHEMBL2313552
Minimized Energy
30.85
Molecular Weight
374.140
Molecular Volume
297.03
Molecular Weight
374.384
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
147.279
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.784
Admet Ext Hepatotoxic
-4.85396
Admet Unknown Alog P98
0
Molecular Surface Area
364.65
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
7
Molecular Polar Surface Area
97.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
9.83922
Fda Maximum Daily Dose (Fdamdd)
0.173
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7118
Admet Ext Ppb Applicability#Mdpvalue
0.937043
Molecular Fractional Polar Surface Area
0.267
Admet Ext Hepatotoxic Applicability#Md
11.5003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001121
Quantitative Estimate Of Drug Likeness（Qed）
0.755