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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42970
- Core Entity Id
- 85981
- Source Entity Count
- 1
- Preferred Name
- (+)-1-Hydroxylpinoresinol
- Name En
- Pubchem Id
- 162873785
- Smiles Canonical
- COc1cc([C@H]2OC[C@@]3(O)[C@@H](c4ccc(O)c(OC)c4)OC[C@@H]23)ccc1O
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3840
- Inchikey
- CICMVLOHBZPXIT-HAEOHBJNSA-N
- Inchi
- InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18+,19+,20-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6660
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 97.6100
- Molecular Volume
- 293.2600
- Alogp
- 1.6660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-1-Hydroxylpinoresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-1-Hydroxylpinoresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-1-Hydroxylpinoresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-1-hydroxylpinoresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Forsythia suspense
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.
连翘Forsythia suspense2.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.
Sym Map
SMIT19610
Tcmbank
TCMBANKIN009869
Etcm Ingredient
(+)-1-hydroxylpinoresinol
Itcmdb Generated
ITX-INGREDIENT-D15F557FE4CAITX-INGREDIENT-E55D262E2C00ITX-INGREDIENT-E7B9F0622D33
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
Type
Other ingredients
Alog P
1.666
Chi 0
19.1814
Chi 1
12.9737
Chi 2
11.9362
Pmi X
133.823
Energy
68.17
Sc 3 C
13
Sc 3 P
65
Smiles
C1([H])([H])O[C@]([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])[C@](O[H])(C([H])([H])O[C@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H])c([H])c4[H])[C@@]13[H]
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
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
95.407
Chi 3 Ch
0
Dipole X
0.59246
Dipole Y
0.50567
Dipole Z
-0.40794
Iac Mean
1.44741
Is Chiral
0
Suppress
0
Tcm Name
连翘
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
0.63457
Jurs Rncg
0.13836
Jurs Rncs
4.26957
Jurs Rpcg
0.1246
Jurs Rpcs
0
Jurs Rpsa
0.36542
Jurs Sasa
554.168
Jurs Tasa
351.662
Jurs Tpsa
202.506
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
96.513
Shadow Xz
59.4974
Shadow Yz
31.7024
Shadow Nu
3.07545
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/(+)-1-Hydroxylpinoresinol.mol2
Chi V 3 Ch
0
Dipole Mag
0.87927
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 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
-114.108
Jurs Dpsa 3
91.0861
Jurs Fnsa 1
0.60295
Jurs Fnsa 2
-1.67266
Jurs Fnsa 3
-0.1407
Jurs Fpsa 1
0.39704
Jurs Fpsa 2
0.40141
Jurs Fpsa 3
0.02366
Jurs Pnsa 1
334.138
Jurs Pnsa 2
-926.93
Jurs Pnsa 3
-77.9705
Jurs Ppsa 1
220.03
Jurs Ppsa 3
13.1156
Jurs Wnsa 1
185.169
Jurs Wnsa 2
-513.675
Jurs Wnsa 3
-43.2088
Jurs Wpsa 1
121.934
Jurs Wpsa 3
7.26825
Num Pi Bonds
0
Tcm Name En
Forsythia suspense
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
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
22
Num Ring Bonds
21
Organic Count
27
Rad Of Gyration
3.39889
Shadow Xyfrac
0.66967
Shadow Xzfrac
0.6084
Shadow Yzfrac
0.67651
Strain Energy
34.52
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
17.3423
Shadow Ylength
8.31022
Shadow Zlength
5.63896
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
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
Minimized Energy
33.65
Molecular Weight
374.140
Molecular Volume
293.26
Molecular Weight
374.384
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
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)
0.804
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