ITCMDBv1
IngredientID 40874

stilbostemin O

C16H18O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40874
Core Entity Id
83885
Source Entity Count
1
Preferred Name
stilbostemin O
Name En
Pubchem Id
24796720
Smiles Canonical
COc1ccc(CCc2cc(O)c(C)c(O)c2)cc1
Molecular Formula
C16H18O3
Molecular Weight
258.3120
Inchikey
JQTVIILJDOVJEP-UHFFFAOYSA-N
Inchi
InChI=1S/C16H18O3/c1-11-15(17)9-13(10-16(11)18)4-3-12-5-7-14(19-2)8-6-12/h5-10,17-18H,3-4H2,1-2H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.2460
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
49.6900
Molecular Volume
210.9400
Alogp
4.2460

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
stilbostemin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
stilbostemin O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stilbostemins O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

stilbostemins O百部直立百部Stemona sessilifolia (Miq.)BAI BU9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN002585TCMBANKIN018869
Etcm Ingredient
stilbostemin O
Itcmdb Generated
ITX-INGREDIENT-73517CAAF5D2ITX-INGREDIENT-A98E445DBEC3ITX-INGREDIENT-F54E0154556B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.01057
Jx
2.01221
Jy
2.06627
Bic
0.64048
Cic
1.23735
Phi
4.32209
Sic
0.70871
Log D
4.232
Sc 0
19
Sc 1
20
Sc 2
27
Alog P
4.246
Chi 0
13.8281
Chi 1
9.09655
Chi 2
8.02346
Pmi X
57.4289
Energy
25.79
Sc 3 C
6
Sc 3 P
33
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])c([H])c(O[H])c1C([H])([H])[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.27622
Chi 3 P
6.73221
Chi V 0
11.181
Chi V 1
6.24276
Chi V 2
4.60714
C Count
16
Kappa 1
15.39
Kappa 2
7.1358
Kappa 3
4.2314
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
75.288
Chi 3 Ch
0
Dipole X
-1.11595
Dipole Y
-0.98465
Dipole Z
0.00013
Iac Mean
1.3226
Is Chiral
0
Tcm Name
百部
Admet Bbb
0.358
Chi V 3 C
0.55784
Chi V 3 P
3.27405
Es Sum D O
0
Es Sum T N
0
E Adj Equ
228.397
E Adj Mag
310.764
Hba Count
1
Hbd Count
2
Iac Total
48.9362
Jurs Rasa
0.75379
Jurs Rncg
0.24441
Jurs Rncs
11.1563
Jurs Rpcg
0.27533
Jurs Rpcs
1.995
Jurs Rpsa
0.2462
Jurs Sasa
460.434
Jurs Tasa
347.073
Jurs Tpsa
113.361
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
77.9765
Shadow Xz
46.4265
Shadow Yz
20.4341
Shadow Nu
4.79497
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 O.mol2
Chi V 3 Ch
0
Dipole Mag
1.48823
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
19.339
Es Sum Ss O
5.11
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7448
Kappa 2 Am
5.97461
Kappa 3 Am
3.41163
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
11.314
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.772
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
3.338
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.289
Jurs Dpsa 3
54.2032
Jurs Fnsa 1
0.80328
Jurs Fnsa 2
-1.18481
Jurs Fnsa 3
-0.1082
Jurs Fpsa 1
0.19671
Jurs Fpsa 2
0.05507
Jurs Fpsa 3
0.00953
Jurs Pnsa 1
369.861
Jurs Pnsa 2
-545.525
Jurs Pnsa 3
-49.815
Jurs Ppsa 1
90.5723
Jurs Ppsa 3
4.38819
Jurs Wnsa 1
170.297
Jurs Wnsa 2
-251.178
Jurs Wnsa 3
-22.9365
Jurs Wpsa 1
41.7026
Jurs Wpsa 3
2.02047
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
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
1.624
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
2
Admet Alog P98
4.246
Admet Ext Ppb
2.41981
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
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
3.40042
Shadow Xyfrac
0.61444
Shadow Xzfrac
0.83739
Shadow Yzfrac
0.77207
Strain Energy
28.66
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
470.781
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3046
Shadow Ylength
7.7834
Shadow Zlength
3.40035
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Molecular Savol
412.575
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.28986
Admet Solubility
-3.942
Minimized Energy
-2.87
Molecular Weight
258.130
Molecular Volume
210.94
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
4
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.111
Admet Ext Hepatotoxic
0.019846
Admet Unknown Alog P98
0
Molecular Surface Area
279.58
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
0.198
Admet Ext Ppb Applicability#Md
9.43491
Fda Maximum Daily Dose (Fdamdd)
0.697
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6144
Admet Ext Ppb Applicability#Mdpvalue
0.982008
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
10.9283
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.044101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007765
Quantitative Estimate Of Drug Likeness（Qed）
0.885