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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19563
- Core Entity Id
- 24927
- Source Entity Count
- 1
- Preferred Name
- Futoamide
- Name En
- Pubchem Id
- 15596445
- Smiles Canonical
- CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C18H23NO3
- Molecular Weight
- 301.3860
- Inchikey
- MRUXVACSRPRMSN-KQQUZDAGSA-N
- Inchi
- InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)/b7-5+,8-6+
- Isomeric Smiles
- CC(C)CNC(=O)/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- 23477-80-7
- Ob Score
- 28.7530
- Mol Logp
- 3.5371
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6190
- Polar Surface Area
- 47.5600
- Molecular Volume
- 249.3600
- Alogp
- 3.8460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Futoamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Futoamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Futoamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Futoamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
futoamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,6E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-Futoamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-Futoamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Heptadienamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,6E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Heptadienamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,6E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
23477-80-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23477-80-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763174
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763174
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141546
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141546
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-73592
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-73592
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318594
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318594
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20959756
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20959756
Role
alias
Source
itcmdb_public
Preferred
No
Name
海风藤; 山蒟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG; SHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kadsura Pepper; Hance Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,6E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide(E,E)-Futoamide2,6-Heptadienamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,6E)-23477-80-7AKOS040763174CHEBI:141546DA-73592DTXSID901318594SCHEMBL20959756海风藤; 山蒟HAI FENG TENG; SHAN JUKadsura Pepper; Hance Pepper
Cross References
Trusted external identifiers retained for this final record.
Cas
23477-80-7
Herb
HBIN026942
Npass
NPC257790
Tcmid
8034
Tcmsp
MOL000335
Sym Map
SMIT00398
Tcm Id
4230
Pub Chem
15596445
Tcmbank
TCMBANKIN002803TCMBANKIN054041
Etcm Ingredient
Futoamide
Itcmdb Generated
ITX-INGREDIENT-4DC95893D706ITX-INGREDIENT-B1B9DAC24211
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57262
Jx
1.63825
Jy
1.70232
Bic
0.73541
Cic
0.8868
Phi
6.36914
Sic
0.80113
Log D
3.846
Sc 0
22
Sc 1
23
Sc 2
29
Type
Other ingredients
Alog P
3.846
Chi 0
15.7862
Chi 1
10.6479
Chi 2
9.19807
In Ch I
InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)/b7-5+,8-6+
Mol Wt
301.386
Pmi X
39.5679
Cas Id
23477-80-7
Energy
32.66
Sc 3 C
5
Sc 3 P
33
Smiles
CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2
Zagreb
104
Chi 3 C
1.23438
Chi 3 P
6.69439
Chi V 0
13.172
Chi V 1
7.65477
Chi V 2
5.63378
Kappa 1
18.3403
Kappa 2
9.9881
Kappa 3
6.97887
Mol Log P
3.537100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
88.885
Chi 3 Ch
0
Dipole X
1.95416
Dipole Y
-8.27426
Dipole Z
0.05334
Iac Mean
1.40617
In Ch Ikey
MRUXVACSRPRMSN-KQQUZDAGSA-N
Is Chiral
0
Ob Score
28.75328.7534525728.753453
Suppress
0
Tcm Name
海风藤; 山蒟
Admet Bbb
0.276
Chi V 3 C
0.68125
Chi V 3 P
3.16069
Es Sum D O
11.468
Es Sum T N
0
E Adj Equ
263.882
E Adj Mag
339.763
Hba Count
3
Hbd Count
1
Iac Total
63.2779
Jurs Rasa
0.81034
Jurs Rncg
0.17722
Jurs Rncs
4.36756
Jurs Rpcg
0.37661
Jurs Rpcs
2.91083
Jurs Rpsa
0.18965
Jurs Sasa
559.45
Jurs Tasa
453.345
Jurs Tpsa
106.105
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
91.4452
Shadow Xz
67.0446
Shadow Yz
20.0874
Shadow Nu
5.00456
Tcm Name2
HAI FENG TENG; SHAN JU
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3188.mol2
Reference
6, 75
Chi V 3 Ch
0
Dipole Mag
8.50205
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
10.612
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4603
Kappa 2 Am
8.51265
Kappa 3 Am
5.78599
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.883
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.68
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.651
Es Sum Dss C
-0.02
Es Sum S Ch3
4.148
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.853
Es Sum Sss N
0
Jurs Dpsa 1
-372.508
Jurs Dpsa 3
57.8779
Jurs Fnsa 1
0.83292
Jurs Fnsa 2
-1.48499
Jurs Fnsa 3
-0.08279
Jurs Fpsa 1
0.16707
Jurs Fpsa 2
0.10437
Jurs Fpsa 3
0.02066
Jurs Pnsa 1
465.979
Jurs Pnsa 2
-830.774
Jurs Pnsa 3
-46.3168
Jurs Ppsa 1
93.4706
Jurs Ppsa 3
11.561
Jurs Wnsa 1
260.692
Jurs Wnsa 2
-464.776
Jurs Wnsa 3
-25.9119
Jurs Wpsa 1
52.2921
Jurs Wpsa 3
6.46781
Num Pi Bonds
0
Tcm Name En
Kadsura Pepper; Hance Pepper
Admet Psa 2 D
47.971
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
2.747
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.473
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.845
Admet Ext Ppb
4.88342
Drug Likeness
0.619
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
4
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
10
Organic Count
22
Rad Of Gyration
5.60745
Shadow Xyfrac
0.6348
Shadow Xzfrac
0.72095
Shadow Yzfrac
0.69786
Strain Energy
24.04
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
301.168
Molecular Sasa
548.596
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.5729
Shadow Ylength
6.67746
Shadow Zlength
4.31065
Admet Bbb Level
1
Isomeric Smiles
CC(C)CNC(=O)/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
Molecular Savol
479.196
Molecule Weight
301.42
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.48666
Admet Solubility
-4.17
Canonical Smiles
CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
(E,E)-Futoamide23477-80-7(2E,6E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide2,6-Heptadienamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,6E)-SCHEMBL20959756CHEBI:141546DTXSID901318594AKOS040763174DA-73592
Minimized Energy
8.62
Molecular Weight
301.170
Molecular Volume
249.36
Molecular Weight
301.38
Molecule Formula
C18H23NO3
Num Macro Chains
0
Molecular Formula
C18H23NO3
Molecular Formula
C18H23NO3
Molecular Formula
C18H23NO3
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.043
Admet Ext Hepatotoxic
-4.91227
Admet Unknown Alog P98
0
Molecular Surface Area
329.84
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
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
13.3344
Fda Maximum Daily Dose (Fdamdd)
0.341
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2665
Admet Ext Ppb Applicability#Mdpvalue
0.001677
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
12.417
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000027
Quantitative Estimate Of Drug Likeness（Qed）
0.619