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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14926
- Core Entity Id
- 19755
- Source Entity Count
- 1
- Preferred Name
- Cnidiadin
- Name En
- Pubchem Id
- 101937463
- Smiles Canonical
- CC(C)C(=O)OC(C)(C)c1cc2c(ccc3ccc(=O)oc32)o1
- Molecular Formula
- C18H20O5
- Molecular Weight
- 316.3530
- Inchikey
- JBQHVGSHZLWWDC-AWEZNQCLSA-N
- Inchi
- InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1
- Isomeric Smiles
- CC(C)C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Cas Id
- Ob Score
- 17.4360
- Mol Logp
- 3.0743
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6430
- Polar Surface Area
- 65.7400
- Molecular Volume
- 248.3300
- Alogp
- 3.9810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cnidiadin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cnidiadin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cnidiadin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cnidiadin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cnidiadin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cnidium monnieri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTQ7
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50466390
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50466390
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4289320
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4289320
Role
alias
Source
HERB_v2
Preferred
No
Name
20.解毒杀虫燥湿止痒药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
parasites destroying
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
SHE CHUANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cnidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蛇床子Cnidium monnieri2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 2-methylpropanoateAC1NSTQ7BDBM50466390CHEMBL428932020.解毒杀虫燥湿止痒药(8-8)parasites destroyingSHE CHUANG ZICommon Cnidium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021166
Npass
NPC74484
Tcmid
3854
Tcmsp
MOL003597
Sym Map
SMIT00184
Tcm Id
5570
Pub Chem
101937463
Tcmbank
TCMBANKIN048813TCMBANKIN052489
Etcm Ingredient
Cnidiadin
Itcmdb Generated
ITX-INGREDIENT-514968E11599ITX-INGREDIENT-811A83D889D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.95857
Jy
2.06285
Bic
0.77608
Cic
0.60869
Phi
3.69986
Sic
0.86543
Log D
3.981
Sc 0
23
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
3.981
Chi 0
16.7756
Chi 1
10.7757
Chi 2
10.9258
In Ch I
InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1
Mol Wt
316.353
Pmi X
113.111
Energy
49.63
Sc 3 C
12
Sc 3 P
49
Smiles
C(OC(c(c([H])c(c(OC1=O)c2C([H])=C1[H])c3c([H])c2[H])o3)(C([H])([H])[H])C([H])([H])[H])(=O)C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
126
37 Flag
37
Chi 3 C
2.65802
Chi 3 P
8.60924
Chi V 0
13.5053
Chi V 1
7.47508
Chi V 2
6.34691
C Count
18
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
3.66513
Mol Log P
3.074300000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.566
Chi 3 Ch
0
Dipole X
-1.87839
Dipole Y
1.75701
Dipole Z
0.467
Iac Mean
1.41299
In Ch Ikey
JBQHVGSHZLWWDC-AWEZNQCLSA-N
Is Chiral
0
Ob Score
17.43617.43612617.43612605
Suppress
0
Tcm Name
蛇床子
Admet Bbb
0.048
Chi V 3 C
1.36753
Chi V 3 P
3.70405
Es Sum D O
23.364
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
5
Hbd Count
0
Iac Total
57.9327
Jurs Rasa
0.75238
Jurs Rncg
0.18028
Jurs Rncs
3.20664
Jurs Rpcg
0.27477
Jurs Rpcs
2.58824
Jurs Rpsa
0.24761
Jurs Sasa
505.599
Jurs Tasa
380.404
Jurs Tpsa
125.195
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
83.4175
Shadow Xz
55.0416
Shadow Yz
35.4676
Shadow Nu
2.45232
Tcm Name2
SHE CHUANG ZI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/蛇床子/3D/cnidiadin.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.61409
Es Sum Aa N
0
Es Sum Aa O
5.822
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.822
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6479
Kappa 2 Am
5.43823
Kappa 3 Am
2.85051
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.385
Es Sum Aa Nh
0
Es Sum Aaa C
1.263
Es Sum Aas C
1.776
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.084
Es Sum Dss C
-0.718
Es Sum S Ch3
7.088
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-331.7
Jurs Dpsa 3
50.1249
Jurs Fnsa 1
0.82802
Jurs Fnsa 2
-1.4282
Jurs Fnsa 3
-0.08693
Jurs Fpsa 1
0.17197
Jurs Fpsa 2
0.18179
Jurs Fpsa 3
0.01221
Jurs Pnsa 1
418.65
Jurs Pnsa 2
-722.096
Jurs Pnsa 3
-43.949
Jurs Ppsa 1
86.9494
Jurs Ppsa 3
6.17589
Jurs Wnsa 1
211.669
Jurs Wnsa 2
-365.091
Jurs Wnsa 3
-22.2206
Jurs Wpsa 1
43.9616
Jurs Wpsa 3
3.12252
Num Pi Bonds
0
Tcm Name En
Cnidium monnieri
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
Admet Psa 2 D
65.016
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.225
Es Sum Sss Nh
0
Es Sum Ssss C
-0.915
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.981
Admet Ext Ppb
4.16366
Drug Likeness
0.643
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
4
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
23
Rad Of Gyration
3.6953
Shadow Xyfrac
0.6074
Shadow Xzfrac
0.5653
Shadow Yzfrac
0.63333
Strain Energy
27.78
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
314.115
Molecular Sasa
496.264
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4523
Shadow Ylength
8.88759
Shadow Zlength
6.30109
Level1 Name En
parasites destroying
Admet Bbb Level
1
Isomeric Smiles
CC(C)C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Molecular Savol
438.298
Molecule Weight
316.38
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.81746
Admet Solubility
-5.414
Canonical Smiles
CC(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Herb Alias Names
CHEMBL4289320BDBM50466390
Minimized Energy
21.85
Molecular Weight
316.130
Molecular Volume
248.33
Molecular Weight
314.333
Molecule Formula
C18H20O5
Num Macro Chains
0
Molecular Formula
C18H20O5
Molecular Formula
C18H18O5
Molecular Formula
C18H20O5
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
99.1299
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.078
Admet Ext Hepatotoxic
1.30676
Admet Unknown Alog P98
0
Molecular Surface Area
324.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
65.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
14.6693
Fda Maximum Daily Dose (Fdamdd)
0.051
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4894
Admet Ext Ppb Applicability#Mdpvalue
4e-06
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
12.9512
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.643