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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38214
- Core Entity Id
- 62786
- Source Entity Count
- 1
- Preferred Name
- 1-(3,4-methylenedioxyphenyl)-1e-tetradecene
- Name En
- Pubchem Id
- 5319627
- Smiles Canonical
- CCCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C21H32O2
- Molecular Weight
- 316.4850
- Inchikey
- BEOIDMITODJMIC-BUHFOSPRSA-N
- Inchi
- InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(17-19)23-18-22-20/h13-17H,2-12,18H2,1H3/b14-13+
- Isomeric Smiles
- CCCCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 6.7395
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3970
- Polar Surface Area
- 18.4600
- Molecular Volume
- 287.7700
- Alogp
- 7.5700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(3,4-Methylenedioxyphenyl)-1E-tetradecene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(3,4-methylenedioxyphenyl)-1e-tetradecene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(3,4-methylenedioxyphenyl)-1e-tetradecene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3,4-methylenedioxyphenyl)-1e-tetradecene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL8392526
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8392526
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8392531
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8392531
Role
alias
Source
itcmdb_public
Preferred
No
Name
假蒟;假蒟子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA JU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sarmentose Pepper Spike
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL8392526SCHEMBL8392531假蒟;假蒟子JIA JU ZISarmentose Pepper Spike
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001032
Npass
NPC292370
Tcmid
14375
Pub Chem
5319627
Tcmbank
TCMBANKIN028766TCMBANKIN056582
Etcm Ingredient
1-(3,4-Methylenedioxyphenyl)-1E-tetradecene
Itcmdb Generated
ITX-INGREDIENT-4D4C2ACB5829ITX-INGREDIENT-88749F01CFC8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.81837
Jx
1.43279
Jy
1.46765
Bic
0.58626
Cic
1.70518
Phi
9.04842
Sic
0.62304
Log D
7.57
Sc 0
23
Sc 1
24
Sc 2
28
Alog P
7.57
Chi 0
16.1671
Chi 1
11.3982
Chi 2
8.8079
In Ch I
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(17-19)23-18-22-20/h13-17H,2-12,18H2,1H3/b14-13+
Mol Wt
316.4850000000001
Pmi X
28.2603
Energy
30.58
Sc 3 C
3
Sc 3 P
33
Smiles
CCCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2
Zagreb
104
Chi 3 C
0.53745
Chi 3 P
6.86421
Chi V 0
14.6885
Chi V 1
9.46099
Chi V 2
6.48572
Kappa 1
19.3264
Kappa 2
12.375
Kappa 3
8.0808
Mol Log P
6.739500000000007
Sc 3 Ch
0
Alog P Mr
97.795
Chi 3 Ch
0
Dipole X
7.16261
Dipole Y
-17.6268
Dipole Z
0.00134
Iac Mean
1.15883
In Ch Ikey
BEOIDMITODJMIC-BUHFOSPRSA-N
Is Chiral
0
Tcm Name
假蒟;假蒟子
Chi V 3 C
0.21407
Chi V 3 P
4.43127
Es Sum D O
0
Es Sum T N
0
E Adj Equ
265.034
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
63.7361
Jurs Rasa
0.91908
Jurs Rncg
0.20615
Jurs Rncs
5.1245
Jurs Rpcg
0.42181
Jurs Rpcs
20.7833
Jurs Rpsa
0.08091
Jurs Sasa
617.034
Jurs Tasa
567.104
Jurs Tpsa
49.9301
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
101.698
Shadow Xz
74.849
Shadow Yz
16.1781
Shadow Nu
7.53986
Tcm Name2
JIA JU ZI
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5641.mol2
Reference
1510
Chi V 3 Ch
0
Dipole Mag
19.0265
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
18.222
Kappa 2 Am
11.421
Kappa 3 Am
7.32314
Num Hdonors
0
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
6.127
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.92
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.47
Es Sum Dss C
0
Es Sum S Ch3
2.278
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-489.991
Jurs Dpsa 3
51.0375
Jurs Fnsa 1
0.89705
Jurs Fnsa 2
-1.37472
Jurs Fnsa 3
-0.06755
Jurs Fpsa 1
0.10294
Jurs Fpsa 2
0.0387
Jurs Fpsa 3
0.01517
Jurs Pnsa 1
553.512
Jurs Pnsa 2
-848.243
Jurs Pnsa 3
-41.6748
Jurs Ppsa 1
63.5214
Jurs Ppsa 3
9.36263
Jurs Wnsa 1
341.536
Jurs Wnsa 2
-523.395
Jurs Wnsa 3
-25.7148
Jurs Wpsa 1
39.1948
Jurs Wpsa 3
5.77706
Num Pi Bonds
0
Tcm Name En
Sarmentose Pepper Spike
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
15.482
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
7.57
Admet Ext Ppb
7.49452
Drug Likeness
0.397
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
2
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
10
Organic Count
23
Rad Of Gyration
6.24788
Shadow Xyfrac
0.63687
Shadow Xzfrac
0.85788
Shadow Yzfrac
0.76388
Strain Energy
21.9
Es Count Ss Ch2
12
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
316.24
Molecular Sasa
616.309
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.6484
Shadow Ylength
6.22586
Shadow Zlength
3.40171
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2
Molecular Savol
529.037
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.80701
Admet Solubility
-6.846
Canonical Smiles
CCCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
SCHEMBL8392526SCHEMBL8392531
Minimized Energy
8.68
Molecular Weight
316.240
Molecular Volume
287.77
Molecular Weight
316.478
Num Macro Chains
0
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Num Rotatable Bonds
12
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-8.192
Admet Ext Hepatotoxic
-16.3391
Admet Unknown Alog P98
0
Molecular Surface Area
360.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.046
Admet Ext Ppb Applicability#Md
10.9106
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9409
Admet Ext Ppb Applicability#Mdpvalue
0.533503
Molecular Fractional Polar Surface Area
0.051
Admet Ext Hepatotoxic Applicability#Md
10.8618
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003347
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009531
Quantitative Estimate Of Drug Likeness（Qed）
0.397