Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40381
- Core Entity Id
- 83392
- Source Entity Count
- 1
- Preferred Name
- 1-(3,4-methylenedioxyphenyl)-decane
- Name En
- Pubchem Id
- 16122269
- Smiles Canonical
- CCCCCCCCCCc1ccc2c(c1)OCO2
- Molecular Formula
- C17H26O2
- Molecular Weight
- 262.3870
- Inchikey
- NZPVJNJHHDLBCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-15-11-12-16-17(13-15)19-14-18-16/h11-13H,2-10,14H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.1900
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 18.4600
- Molecular Volume
- 236.6600
- Alogp
- 6.1900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(3,4-methylenedioxyphenyl)-decane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(3,4-methylenedioxyphenyl)-decane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000835
Etcm Ingredient
1-(3,4-methylenedioxyphenyl)-decane
Itcmdb Generated
ITX-INGREDIENT-746DBEF14778ITX-INGREDIENT-D4DDE4B37E18
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52398
Jx
1.52418
Jy
1.5697
Bic
0.55796
Cic
1.72394
Phi
6.38429
Sic
0.59416
Log D
6.19
Sc 0
19
Sc 1
20
Sc 2
24
Alog P
6.19
Chi 0
13.3386
Chi 1
9.39817
Chi 2
7.39368
Pmi X
25.7568
Energy
30.61
Sc 3 C
3
Sc 3 P
29
Smiles
c12c(OC([H])([H])O1)c([H])c([H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c2[H]
Zagreb
88
37 Flag
37
Chi 3 C
0.53745
Chi 3 P
5.86421
Chi V 0
12.1196
Chi V 1
7.78429
Chi V 2
5.41248
C Count
17
Kappa 1
15.39
Kappa 2
9.03125
Kappa 3
5.47919
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.275
Chi 3 Ch
0
Dipole X
4.8955
Dipole Y
-11.4631
Dipole Z
0.00063
Iac Mean
1.18744
Is Chiral
0
Tcm Name
胡椒
Admet Bbb
1.477
Chi V 3 C
0.2357
Chi V 3 P
3.75598
Es Sum D O
0
Es Sum T N
0
E Adj Equ
211.744
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
53.4351
Jurs Rasa
0.90177
Jurs Rncg
0.2419
Jurs Rncs
5.96151
Jurs Rpcg
0.4222
Jurs Rpcs
20.9043
Jurs Rpsa
0.09822
Jurs Sasa
508.347
Jurs Tasa
458.417
Jurs Tpsa
49.9301
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
82.5442
Shadow Xz
59.5044
Shadow Yz
16.1977
Shadow Nu
6.04366
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/1-(3,4-methylenedioxyphenyl)-decane.mol2
Chi V 3 Ch
0
Dipole Mag
12.4647
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
0
Es Sum Ss O
10.72
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5471
Kappa 2 Am
8.33856
Kappa 3 Am
4.96151
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.32
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.173
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
2.269
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-381.304
Jurs Dpsa 3
44.7515
Jurs Fnsa 1
0.87504
Jurs Fnsa 2
-1.14282
Jurs Fnsa 3
-0.0696
Jurs Fpsa 1
0.12495
Jurs Fpsa 2
0.04693
Jurs Fpsa 3
0.01843
Jurs Pnsa 1
444.825
Jurs Pnsa 2
-580.944
Jurs Pnsa 3
-35.3792
Jurs Ppsa 1
63.5214
Jurs Ppsa 3
9.37239
Jurs Wnsa 1
226.126
Jurs Wnsa 2
-295.321
Jurs Wnsa 3
-17.9849
Jurs Wpsa 1
32.2909
Jurs Wpsa 3
4.76442
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
17.86
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
12.517
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
2
Num H Donors
0
Admet Alog P98
6.19
Admet Ext Ppb
6.02502
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
26
Num Ring Bonds
10
Organic Count
19
Rad Of Gyration
4.70012
Shadow Xyfrac
0.64411
Shadow Xzfrac
0.85059
Shadow Yzfrac
0.76388
Strain Energy
21.64
Es Count Ss Ch2
10
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
262.193
Molecular Sasa
523.65
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5619
Shadow Ylength
6.23246
Shadow Zlength
3.40222
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Molecular Savol
449.276
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.339419
Admet Solubility
-5.97
Minimized Energy
8.97
Molecular Weight
262.190
Molecular Volume
236.66
Molecular Weight
262.387
Num Macro Chains
0
Molecular Formula
C17H26O2
Molecular Formula
C17H26O2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.098
Admet Ext Hepatotoxic
-3.78956
Admet Unknown Alog P98
0
Molecular Surface Area
295.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.054
Admet Ext Ppb Applicability#Md
9.68854
Fda Maximum Daily Dose (Fdamdd)
0.093
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6609
Admet Ext Ppb Applicability#Mdpvalue
0.959089
Molecular Fractional Polar Surface Area
0.062
Admet Ext Hepatotoxic Applicability#Md
9.04655
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000673
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.433643
Quantitative Estimate Of Drug Likeness（Qed）
0.576