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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41676
- Core Entity Id
- 84687
- Source Entity Count
- 1
- Preferred Name
- stilbostemin N
- Name En
- Pubchem Id
- 23630996
- Smiles Canonical
- COc1cc(O)cc(CCc2ccccc2OC)c1
- Molecular Formula
- C16H18O3
- Molecular Weight
- 258.3120
- Inchikey
- CTQWBUQUEQSOJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O3/c1-18-15-10-12(9-14(17)11-15)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-11,17H,7-8H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9850
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 38.6900
- Molecular Volume
- 211.9700
- Alogp
- 3.9850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
stilbostemin N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
stilbostemin N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stilbostemins N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
stilbostemins N直立百部Stemona sessilifolia (Miq.)
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN005316TCMBANKIN001225
Etcm Ingredient
stilbostemin N
Itcmdb Generated
ITX-INGREDIENT-80580218083EITX-INGREDIENT-A09FEDF5C4D7ITX-INGREDIENT-C4B93482608B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
2.06229
Jy
2.13466
Bic
0.69372
Cic
0.98709
Phi
4.68483
Sic
0.76762
Log D
3.977
Sc 0
19
Sc 1
20
Sc 2
26
Alog P
3.985
Chi 0
13.6649
Chi 1
9.22387
Chi 2
7.74279
Pmi X
104.104
Energy
26.42
Sc 3 C
5
Sc 3 P
32
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])c2c(OC([H])([H])[H])c([H])c([H])c([H])c2[H])c([H])c(O[H])c1[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.03025
Chi 3 P
6.25199
Chi V 0
11.2194
Chi V 1
6.21485
Chi V 2
4.35113
C Count
16
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.5
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
75.016
Chi 3 Ch
0
Dipole X
0.61061
Dipole Y
-0.44862
Dipole Z
-0.00025
Iac Mean
1.3226
Is Chiral
0
Tcm Name
百部
Admet Bbb
0.466
Chi V 3 C
0.42141
Chi V 3 P
3.06231
Es Sum D O
0
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
48.9362
Jurs Rasa
0.80198
Jurs Rncg
0.252
Jurs Rncs
13.2308
Jurs Rpcg
0.24779
Jurs Rpcs
1.67575
Jurs Rpsa
0.19801
Jurs Sasa
463.184
Jurs Tasa
371.467
Jurs Tpsa
91.7171
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
78.1651
Shadow Xz
37.0917
Shadow Yz
24.5332
Shadow Nu
3.86483
Tcm Name2
对叶百部Stemona tuberosa Lour
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/对叶百部Stemona tuberosa Lour/Structure/stilbostemin N.mol2
Chi V 3 Ch
0
Dipole Mag
0.75769
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
9.618
Es Sum Ss O
10.476
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7448
Kappa 2 Am
6.47605
Kappa 3 Am
3.64038
Num Chains
4
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
13.275
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.008
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
3.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.073
Jurs Dpsa 3
48.004
Jurs Fnsa 1
0.68035
Jurs Fnsa 2
-0.97402
Jurs Fnsa 3
-0.08859
Jurs Fpsa 1
0.31964
Jurs Fpsa 2
0.10032
Jurs Fpsa 3
0.01505
Jurs Pnsa 1
315.129
Jurs Pnsa 2
-451.149
Jurs Pnsa 3
-41.0324
Jurs Ppsa 1
148.056
Jurs Ppsa 3
6.97159
Jurs Wnsa 1
145.963
Jurs Wnsa 2
-208.965
Jurs Wnsa 3
-19.0056
Jurs Wpsa 1
68.577
Jurs Wpsa 3
3.22913
Num Pi Bonds
0
Tcm Name En
BAI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
38.675
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.682
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.985
Admet Ext Ppb
2.66526
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
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
18
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.09475
Shadow Xyfrac
0.65711
Shadow Xzfrac
0.82996
Shadow Yzfrac
0.7971
Strain Energy
29.49
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
258.126
Molecular Sasa
477.836
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1424
Shadow Ylength
9.05103
Shadow Zlength
3.40049
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Molecular Savol
418.349
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
2.34521
Admet Solubility
-4.1
Minimized Energy
-3.07
Molecular Weight
258.130
Molecular Volume
211.97
Molecular Weight
258.312
Num Macro Chains
0
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.302
Admet Ext Hepatotoxic
-1.9796
Admet Unknown Alog P98
0
Molecular Surface Area
282.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.134
Admet Ext Ppb Applicability#Md
10.2396
Fda Maximum Daily Dose (Fdamdd)
0.751
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.38016
Admet Ext Ppb Applicability#Mdpvalue
0.836684
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
10.8905
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.262378
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008728
Quantitative Estimate Of Drug Likeness（Qed）
0.895