Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27897
- Core Entity Id
- 34193
- Source Entity Count
- 1
- Preferred Name
- Nordihyolroguaiaretic acid
- Name En
- Pubchem Id
- 71398
- Smiles Canonical
- C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
- Molecular Formula
- C18H22O4
- Molecular Weight
- 302.3650
- Inchikey
- HCZKYJDFEPMADG-TXEJJXNPSA-N
- Inchi
- InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.7080
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 80.9200
- Molecular Volume
- 252.1000
- Alogp
- 4.7080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nordihyolroguaiaretic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nordihyolroguaiaretic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nordihyolroguaiaretic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nordihyolroguaiaretic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nordihyolroguaiaretic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nordihyolroguaiaretic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
愈疮木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Larrea sp;YU CHUANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lignum-vitae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
愈疮木Larrea sp;YU CHUANG MULignum-vitae
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037325
Tcmid
31725
Sym Map
SMIT19393
Tcmbank
TCMBANKIN028034TCMBANKIN051432
Etcm Ingredient
Nordihyolroguaiaretic acid
Itcmdb Generated
ITX-INGREDIENT-431D79912376ITX-INGREDIENT-A492CA2297CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
1.96667
Jy
2.01193
Bic
0.59983
Cic
1.54545
Phi
5.31696
Sic
0.65344
Log D
4.708
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
4.708
Chi 0
16.2756
Chi 1
10.3631
Chi 2
9.69326
Pmi X
210.266
Energy
40.48
Sc 3 C
8
Sc 3 P
38
Smiles
c1(O[H])c(O[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c(O[H])c(O[H])c([H])c2[H])c([H])c1[H]
Zagreb
110
Chi 3 C
1.82246
Chi 3 P
7.79519
Chi V 0
12.8219
Chi V 1
7.38213
Chi V 2
6.00894
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
5.26315
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.471
Chi 3 Ch
0
Dipole X
0.34528
Dipole Y
0.32536
Dipole Z
-0.05911
Iac Mean
1.34201
Is Chiral
0
Suppress
0
Tcm Name
愈疮木
Chi V 3 C
0.9653
Chi V 3 P
4.1664
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
0
Hbd Count
4
Iac Total
59.0488
Jurs Rasa
0.62199
Jurs Rncg
0.17963
Jurs Rncs
8.46891
Jurs Rpcg
0.25031
Jurs Rpcs
1.93465
Jurs Rpsa
0.378
Jurs Sasa
495.479
Jurs Tasa
308.187
Jurs Tpsa
187.291
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
85.2286
Shadow Xz
47.6122
Shadow Yz
40.8869
Shadow Nu
2.51137
Tcm Name2
Larrea sp;YU CHUANG MU
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6371.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.47809
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
37.755
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6471
Kappa 2 Am
7.02663
Kappa 3 Am
4.38693
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.796
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.543
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
4.267
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-437.513
Jurs Dpsa 3
82.0412
Jurs Fnsa 1
0.9415
Jurs Fnsa 2
-1.87722
Jurs Fnsa 3
-0.15965
Jurs Fpsa 1
0.05849
Jurs Fpsa 2
0.02372
Jurs Fpsa 3
0.00593
Jurs Pnsa 1
466.496
Jurs Pnsa 2
-930.12
Jurs Pnsa 3
-79.1021
Jurs Ppsa 1
28.9831
Jurs Ppsa 3
2.93911
Jurs Wnsa 1
231.139
Jurs Wnsa 2
-460.855
Jurs Wnsa 3
-39.1934
Jurs Wpsa 1
14.3605
Jurs Wpsa 3
1.45626
Num Pi Bonds
0
Tcm Name En
Lignum-vitae
Admet Psa 2 D
83.262
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.581
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.721
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
4.708
Admet Ext Ppb
-3.11063
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
12
Organic Count
22
Rad Of Gyration
2.87443
Shadow Xyfrac
0.55952
Shadow Xzfrac
0.63768
Shadow Yzfrac
0.6741
Strain Energy
38.42
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.152
Molecular Sasa
514.105
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6935
Shadow Ylength
11.1238
Shadow Zlength
5.45257
Admet Bbb Level
4
Molecular Savol
449.231
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.511287
Admet Solubility
-3.79
Minimized Energy
2.06
Molecular Weight
302.150
Molecular Volume
252.1
Molecular Weight
302.365
Num Macro Chains
0
Molecular Formula
C18H22O4
Molecular Formula
C18H22O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.071
Admet Ext Hepatotoxic
0.770473
Admet Unknown Alog P98
0
Molecular Surface Area
318.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.308
Admet Ext Ppb Applicability#Md
8.82868
Fda Maximum Daily Dose (Fdamdd)
0.599
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6255
Admet Ext Ppb Applicability#Mdpvalue
0.998513
Molecular Fractional Polar Surface Area
0.253
Admet Ext Hepatotoxic Applicability#Md
7.68021
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00073
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.950161
Quantitative Estimate Of Drug Likeness（Qed）
0.637