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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42742
- Core Entity Id
- 85753
- Source Entity Count
- 1
- Preferred Name
- stemofuran C
- Name En
- Pubchem Id
- 641365
- Smiles Canonical
- Cc1c(O)cc(-c2cc3ccccc3o2)cc1O
- Molecular Formula
- C15H12O3
- Molecular Weight
- 240.2540
- Inchikey
- UJNBNDIUQWFUNM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O3/c1-9-12(16)6-11(7-13(9)17)15-8-10-4-2-3-5-14(10)18-15/h2-8,16-17H,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9450
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 53.6000
- Molecular Volume
- 180.4100
- Alogp
- 3.9450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
stemofuran C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stemofuran C
Role
preferred
Source
ETCM_v2
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
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
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
TCMBANKIN009050
Etcm Ingredient
stemofuran C
Itcmdb Generated
ITX-INGREDIENT-65915F87871FITX-INGREDIENT-92860EF0DF71
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12798
Jx
2.14276
Jy
2.21374
Bic
0.65066
Cic
1.04193
Phi
2.43501
Sic
0.75013
Log D
3.931
Sc 0
18
Sc 1
20
Sc 2
29
Alog P
3.945
Chi 0
12.6983
Chi 1
8.64786
Chi 2
8.08126
Pmi X
60.6288
Energy
50.2
Sc 3 C
7
Sc 3 P
39
Smiles
c1([H])c([H])c(c([H])c(o2)c3c([H])c(O[H])c(C([H])([H])[H])c(O[H])c3[H])c2c([H])c1[H]
Zagreb
98
37 Flag
37
Chi 3 C
1.33052
Chi 3 P
7.08836
Chi V 0
9.84412
Chi V 1
5.66486
Chi V 2
4.28797
C Count
15
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.52465
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
68.342
Chi 3 Ch
0
Dipole X
1.52478
Dipole Y
0.63427
Dipole Z
-0.00032
Iac Mean
1.36096
Is Chiral
0
Tcm Name
百部
Admet Bbb
0.208
Chi V 3 C
0.53861
Chi V 3 P
3.0629
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
1
Hbd Count
2
Iac Total
40.8289
Jurs Rasa
0.73623
Jurs Rncg
0.27049
Jurs Rncs
12.4046
Jurs Rpcg
0.24911
Jurs Rpcs
1.86517
Jurs Rpsa
0.26376
Jurs Sasa
415.973
Jurs Tasa
306.255
Jurs Tpsa
109.718
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
69.5787
Shadow Xz
38.4741
Shadow Yz
20.8159
Shadow Nu
4.00412
Tcm Name2
直立百部Stemona sessilifolia (Miq.)
V Adj Equ
174.706
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/直立百部Stemona sessilifolia (Miq.)/Structure/stemofuran C.mol2
Chi V 3 Ch
0
Dipole Mag
1.65144
Es Sum Aa N
0
Es Sum Aa O
5.681
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.43
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.017
Kappa 2 Am
3.97842
Kappa 3 Am
1.83048
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.742
Es Sum Aa Nh
0
Es Sum Aaa C
1.777
Es Sum Aas C
1.874
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
1.659
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-326.608
Jurs Dpsa 3
51.6641
Jurs Fnsa 1
0.89258
Jurs Fnsa 2
-1.18955
Jurs Fnsa 3
-0.11799
Jurs Fpsa 1
0.10741
Jurs Fpsa 2
0.03887
Jurs Fpsa 3
0.00621
Jurs Pnsa 1
371.291
Jurs Pnsa 2
-494.819
Jurs Pnsa 3
-49.0772
Jurs Ppsa 1
44.6823
Jurs Ppsa 3
2.58693
Jurs Wnsa 1
154.447
Jurs Wnsa 2
-205.831
Jurs Wnsa 3
-20.4148
Jurs Wpsa 1
18.5866
Jurs Wpsa 3
1.07609
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
54.185
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
2
Es Count Ss O
0
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
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
3.945
Admet Ext Ppb
2.42416
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
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
1
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
12
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
3.36349
Shadow Xyfrac
0.64927
Shadow Xzfrac
0.83091
Shadow Yzfrac
0.77777
Strain Energy
31.85
Es Count Ss Ch2
0
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
240.079
Molecular Sasa
419.025
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6163
Shadow Ylength
7.87024
Shadow Zlength
3.40056
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Molecular Savol
373.064
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.49777
Admet Solubility
-4.374
Minimized Energy
18.35
Molecular Weight
240.080
Molecular Volume
180.41
Molecular Weight
240.254
Num Macro Chains
0
Molecular Formula
C15H12O3
Molecular Formula
C15H12O3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
104.393
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.031
Admet Ext Hepatotoxic
6.21023
Admet Unknown Alog P98
0
Molecular Surface Area
237.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
53.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.249
Admet Ext Ppb Applicability#Md
11.2952
Fda Maximum Daily Dose (Fdamdd)
0.805
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1765
Admet Ext Ppb Applicability#Mdpvalue
0.338342
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
12.5316
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0002
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.679