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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56905
- Core Entity Id
- 99916
- Source Entity Count
- 1
- Preferred Name
- Deacetylmatricrin
- Name En
- Pubchem Id
- 162832841
- Smiles Canonical
- CC1=CC(=O)C2=C(C)[C@@H](O)C[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3010
- Inchikey
- QEMGOWKJIRKKRI-GLKKUTFUSA-N
- Inchi
- InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)10(16)5-9-7(2)15(18)19-14(9)12(6)13/h4,7,9-10,12,14,16H,5H2,1-3H3/t7-,9-,10-,12-,14-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6720
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- 215.0600
- Alogp
- 1.6720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetylmatricrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetylmatricrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
一支蒿;洋蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI ZHI HAO;YANG SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AIpine Yarrow;Common Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
一支蒿;洋蓍草YI ZHI HAO;YANG SHI CAOAIpine Yarrow;Common Yarrow
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN055616
Etcm Ingredient
Deacetylmatricrin
Itcmdb Generated
ITX-INGREDIENT-7D3BDC8F6367ITX-INGREDIENT-7E888CD0C0A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82687
Jx
2.05884
Jy
2.13299
Bic
0.82407
Cic
0.42105
Phi
2.76418
Sic
0.90088
Log D
1.672
Sc 0
19
Sc 1
21
Sc 2
33
Alog P
1.672
Chi 0
13.8948
Chi 1
8.91359
Chi 2
8.81688
Pmi X
137.098
Energy
42.32
Sc 3 C
10
Sc 3 P
48
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])[C@]3([H])OC(=O)[C@@]2([H])C([H])([H])[H])[C@]3([H])C(C([H])([H])[H])=C([H])C1=O
Zagreb
108
Chi 3 C
1.82209
Chi 3 P
7.91198
Chi V 0
11.3432
Chi V 1
6.73217
Chi V 2
5.93249
Kappa 1
13.9592
Kappa 2
4.77685
Kappa 3
2
Sc 3 Ch
0
Alog P Mr
70.306
Chi 3 Ch
0
Dipole X
2.55314
Dipole Y
-2.84152
Dipole Z
-0.1306
Iac Mean
1.38075
Is Chiral
0
Tcm Name
一支蒿;洋蓍草
Admet Bbb
-0.655
Chi V 3 C
1.04614
Chi V 3 P
4.86266
Es Sum D O
23.886
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
51.0878
Jurs Rasa
0.65827
Jurs Rncg
0.25577
Jurs Rncs
10.1948
Jurs Rpcg
0.37777
Jurs Rpcs
3.1022
Jurs Rpsa
0.34172
Jurs Sasa
415.338
Jurs Tasa
273.408
Jurs Tpsa
141.93
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
72.168
Shadow Xz
35.3576
Shadow Yz
33.5942
Shadow Nu
2.45499
Tcm Name2
YI ZHI HAO;YANG SHI CAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1972.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.82227
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
10.259
Es Sum Ss O
5.509
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7576
Kappa 2 Am
4.11671
Kappa 3 Am
1.66484
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.606
Es Sum Dss C
2.05
Es Sum S Ch3
5.55
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-282.499
Jurs Dpsa 3
56.2903
Jurs Fnsa 1
0.84008
Jurs Fnsa 2
-1.27674
Jurs Fnsa 3
-0.1208
Jurs Fpsa 1
0.15991
Jurs Fpsa 2
0.1119
Jurs Fpsa 3
0.01473
Jurs Pnsa 1
348.918
Jurs Pnsa 2
-530.276
Jurs Pnsa 3
-50.1724
Jurs Ppsa 1
66.4197
Jurs Ppsa 3
6.11797
Jurs Wnsa 1
144.919
Jurs Wnsa 2
-220.244
Jurs Wnsa 3
-20.8385
Jurs Wpsa 1
27.5866
Jurs Wpsa 3
2.54102
Num Pi Bonds
0
Tcm Name En
AIpine Yarrow;Common Yarrow
Admet Psa 2 D
64.347
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.49
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.355
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.672
Admet Ext Ppb
-3.12852
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
Es Count S Ch3
3
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
18
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.37267
Shadow Xyfrac
0.62774
Shadow Xzfrac
0.69565
Shadow Yzfrac
0.71739
Strain Energy
9.87
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
262.121
Molecular Sasa
416.647
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1705
Shadow Ylength
10.2917
Shadow Zlength
4.55008
Admet Bbb Level
3
Molecular Savol
362.724
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.99594
Admet Solubility
-3.061
Minimized Energy
32.45
Molecular Weight
262.120
Molecular Volume
215.06
Molecular Weight
262.301
Num Macro Chains
0
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.016
Admet Ext Hepatotoxic
-3.96388
Admet Unknown Alog P98
0
Molecular Surface Area
258.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.268
Admet Ext Ppb Applicability#Md
10.7769
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.18158
Admet Ext Ppb Applicability#Mdpvalue
0.602769
Molecular Fractional Polar Surface Area
0.246
Admet Ext Hepatotoxic Applicability#Md
10.4201
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.709327
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033162
Quantitative Estimate Of Drug Likeness（Qed）
0.779