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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47405
- Core Entity Id
- 90416
- Source Entity Count
- 1
- Preferred Name
- Desmethylagrimonolide
- Name En
- Pubchem Id
- 132582933
- Smiles Canonical
- O=C1O[C@@H](CCc2ccc(O)cc2)Cc2cc(O)cc(O)c21
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3060
- Inchikey
- ZNURPHJKHJDQDC-AWEZNQCLSA-N
- Inchi
- InChI=1S/C17H16O5/c18-12-4-1-10(2-5-12)3-6-14-8-11-7-13(19)9-15(20)16(11)17(21)22-14/h1-2,4-5,7,9,14,18-20H,3,6,8H2/t14-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.4230
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 228.7800
- Alogp
- 3.4230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desmethylagrimonolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desmethylagrimonolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN025073
Etcm Ingredient
Desmethylagrimonolide
Itcmdb Generated
ITX-INGREDIENT-2C1061D69A06ITX-INGREDIENT-EF17A3FE0C13
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
1.67034
Jy
1.73742
Bic
0.72805
Cic
0.85249
Phi
4.04264
Sic
0.80883
Log D
2.768
Sc 0
22
Sc 1
24
Sc 2
34
Alog P
3.423
Chi 0
15.6899
Chi 1
10.5249
Chi 2
9.90925
Pmi X
91.6638
Energy
36.21
Sc 3 C
8
Sc 3 P
43
Smiles
c1(O[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])OC3=O)c3c(O[H])c1[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.73478
Chi 3 P
7.79752
Chi V 0
11.8209
Chi V 1
7.06444
Chi V 2
5.43558
C Count
17
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
4.11033
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
79.615
Chi 3 Ch
0
Dipole X
2.89574
Dipole Y
5.13081
Dipole Z
-0.16879
Iac Mean
1.42959
Is Chiral
0
Tcm Name
鹤草芽
Admet Bbb
-0.499
Chi V 3 C
0.65555
Chi V 3 P
3.80071
Es Sum D O
11.987
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
54.3247
Jurs Rasa
0.58417
Jurs Rncg
0.18251
Jurs Rncs
9.46521
Jurs Rpcg
0.43415
Jurs Rpcs
3.35555
Jurs Rpsa
0.41582
Jurs Sasa
487.038
Jurs Tasa
284.518
Jurs Tpsa
202.521
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.0295
Shadow Xz
51.9508
Shadow Yz
25.1024
Shadow Nu
3.90214
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/Desmethylagrimonolide.mol2
Chi V 3 Ch
0
Dipole Mag
5.89399
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
28.535
Es Sum Ss O
5.348
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8694
Kappa 2 Am
5.98131
Kappa 3 Am
3.25679
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.512
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.675
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.561
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.021
Jurs Dpsa 3
77.9731
Jurs Fnsa 1
0.8542
Jurs Fnsa 2
-1.68917
Jurs Fnsa 3
-0.14962
Jurs Fpsa 1
0.14579
Jurs Fpsa 2
0.09936
Jurs Fpsa 3
0.01047
Jurs Pnsa 1
416.03
Jurs Pnsa 2
-822.686
Jurs Pnsa 3
-72.869
Jurs Ppsa 1
71.0087
Jurs Ppsa 3
5.10409
Jurs Wnsa 1
202.622
Jurs Wnsa 2
-400.68
Jurs Wnsa 3
-35.49
Jurs Wpsa 1
34.584
Jurs Wpsa 3
2.48588
Num Pi Bonds
0
Tcm Name En
Agrimonia pilosa
Level1 Name
18.驱虫药(9-9)
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.797
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.297
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
3.423
Admet Ext Ppb
-3.62791
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
1
Es Count S Ch3
0
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
16
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.92238
Shadow Xyfrac
0.61646
Shadow Xzfrac
0.74041
Shadow Yzfrac
0.71861
Strain Energy
36.01
Es Count Ss Ch2
3
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
300.1
Molecular Sasa
487.275
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5466
Shadow Ylength
8.23783
Shadow Zlength
4.24039
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
2
Molecular Savol
431.087
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.41281
Admet Solubility
-3.674
Minimized Energy
0.2
Molecular Weight
300.100
Molecular Volume
228.78
Molecular Weight
300.306
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.194
Admet Ext Hepatotoxic
-3.60122
Admet Unknown Alog P98
0
Molecular Surface Area
285.71
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
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.32
Admet Ext Ppb Applicability#Md
11.8228
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6701
Admet Ext Ppb Applicability#Mdpvalue
0.137871
Molecular Fractional Polar Surface Area
0.304
Admet Ext Hepatotoxic Applicability#Md
9.78823
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.138769
Quantitative Estimate Of Drug Likeness（Qed）
0.758