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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4634
- Core Entity Id
- 8340
- Source Entity Count
- 1
- Preferred Name
- 3'-methoxynyasin
- Name En
- Pubchem Id
- 10379040
- Smiles Canonical
- COC1=C(C=CC(=C1)C(C=C)C=CC2=CC=C(C=C2)O)O
- Molecular Formula
- C18H18O3
- Molecular Weight
- 282.3390
- Inchikey
- APVUNYPUJLEPIY-ZBKLQPJUSA-N
- Inchi
- InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-17(20)18(12-15)21-2/h3-12,14,19-20H,1H2,2H3/b7-4-/t14-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H](C=C)/C=C\C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0894
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8120
- Polar Surface Area
- 49.6900
- Molecular Volume
- 236.6600
- Alogp
- 4.0890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Methoxynyasin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-methoxynyasin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-methoxynyasin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3′-methoxynyasin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
戈壁天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE BI TIAN MEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Desertliving Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
methoxynyasol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3′-methoxynyasin戈壁天门冬GE BI TIAN MENDesertliving Asparagus*methoxynyasol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008841
Tcmid
14037
Pub Chem
10379040
Tcmbank
TCMBANKIN035611TCMBANKIN017798
Etcm Ingredient
3′-methoxynyasinmethoxynyasol
Itcmdb Generated
ITX-INGREDIENT-A1A6AD11BDB1ITX-INGREDIENT-EE324B13FDFFITX-INGREDIENT-4B3F470B0219ITX-INGREDIENT-865133337E93
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46328
Jx
2.19175
Jy
2.24434
Bic
0.70579
Cic
0.92903
Phi
5.06077
Sic
0.78848
Log D
4.08
Sc 0
21
Sc 1
22
Sc 2
29
Alog P
4.089
Chi 0
15.2423
Chi 1
10.1346
Chi 2
8.59031
In Ch I
InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-17(20)18(12-15)21-2/h3-12,14,19-20H,1H2,2H3/b7-4-/t14-/m0/s1
Mol Wt
282.339
Pmi X
85.0864
Energy
36.63
Sc 3 C
6
Sc 3 P
36
Smiles
c1(OC([H])([H])[H])c([H])c([C@]([H])(\C([H])=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])C([H])=C([H])[H])c([H])c([H])c1O[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.2285
Chi 3 P
7.19958
Chi V 0
11.8606
Chi V 1
6.60458
Chi V 2
4.64342
C Count
18
Kappa 1
17.3554
Kappa 2
8.58501
Kappa 3
5
Mol Log P
4.089400000000005
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
85.158
Chi 3 Ch
0
Dipole X
3.8017
Dipole Y
1.90286
Dipole Z
0.21217
Iac Mean
1.31432
In Ch Ikey
APVUNYPUJLEPIY-ZBKLQPJUSA-N
Is Chiral
0
Tcm Name
戈壁天门冬
Admet Bbb
0.31
Chi V 3 C
0.48668
Chi V 3 P
3.23171
Es Sum D O
0
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
1
Hbd Count
2
Iac Total
51.2585
Jurs Rasa
0.75525
Jurs Rncg
0.21028
Jurs Rncs
11.2203
Jurs Rpcg
0.3082
Jurs Rpcs
2.23319
Jurs Rpsa
0.24474
Jurs Sasa
487.688
Jurs Tasa
368.327
Jurs Tpsa
119.361
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
83.6326
Shadow Xz
52.1054
Shadow Yz
29.9119
Shadow Nu
3.11726
Tcm Name2
GE BI TIAN MEN
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2007_3d_all/14044.mol2
Reference
4975
Chi V 3 Ch
0
Dipole Mag
4.25662
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
18.894
Es Sum Ss O
5.12
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1938
Kappa 2 Am
6.99469
Kappa 3 Am
3.88956
Num Hdonors
2
Num Chains
5
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
12.206
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.777
Es Sum Aas N
0
Es Sum D Ch2
3.847
Es Sum Dds N
0
Es Sum Ds Ch
5.79
Es Sum Dss C
0
Es Sum S Ch3
1.521
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.578
Jurs Dpsa 3
62.8454
Jurs Fnsa 1
0.81329
Jurs Fnsa 2
-1.39581
Jurs Fnsa 3
-0.11908
Jurs Fpsa 1
0.1867
Jurs Fpsa 2
0.06349
Jurs Fpsa 3
0.00979
Jurs Pnsa 1
396.633
Jurs Pnsa 2
-680.715
Jurs Pnsa 3
-58.0694
Jurs Ppsa 1
91.0554
Jurs Ppsa 3
4.77599
Jurs Wnsa 1
193.433
Jurs Wnsa 2
-331.977
Jurs Wnsa 3
-28.3198
Jurs Wpsa 1
44.4066
Jurs Wpsa 3
2.32919
Num Pi Bonds
0
Tcm Name En
Desertliving Asparagus*
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
50.561
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.007
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.089
Admet Ext Ppb
0.960607
Drug Likeness
0.812
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.28852
Shadow Xyfrac
0.61888
Shadow Xzfrac
0.67487
Shadow Yzfrac
0.69
Strain Energy
31.66
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
282.126
Molecular Sasa
502.044
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5138
Shadow Ylength
8.71066
Shadow Zlength
4.97673
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H](C=C)/C=C\C2=CC=C(C=C2)O)O
Molecular Savol
444.155
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.11126
Admet Solubility
-3.799
Canonical Smiles
COC1=C(C=CC(=C1)C(C=C)C=CC2=CC=C(C=C2)O)O
Minimized Energy
4.97
Molecular Weight
282.130
Molecular Volume
236.66
Molecular Weight
282.334
Num Macro Chains
0
Molecular Formula
C18H18O3
Molecular Formula
C18H18O3
Molecular Formula
C18H18O3
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.028
Admet Ext Hepatotoxic
-8.06926
Admet Unknown Alog P98
0
Molecular Surface Area
301.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
10.164
Fda Maximum Daily Dose (Fdamdd)
0.969
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4238
Admet Ext Ppb Applicability#Mdpvalue
0.860758
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.68641
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001156
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.167965
Quantitative Estimate Of Drug Likeness（Qed）
0.812