ITCMDBv1
IngredientID 1810

(2e,4e,8e)-9-(1,3-benzodioxol-5-yl)-n-isobutylnona-2,4,8-trienamide

C20H25NO3

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Herb: 3Ingredient: 1Target: 13Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1810
Core Entity Id
5199
Source Entity Count
1
Preferred Name
(2e,4e,8e)-9-(1,3-benzodioxol-5-yl)-n-isobutylnona-2,4,8-trienamide
Name En
Pubchem Id
11012859
Smiles Canonical
CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2
Molecular Formula
C20H25NO3
Molecular Weight
327.4240
Inchikey
BPSWISYORIWKCT-FCGWLDPVSA-N
Inchi
InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
Cas Id
94079-67-1
Ob Score
65.8977
Mol Logp
4.0933
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
8
Drug Likeness
0.4440
Polar Surface Area
47.5600
Molecular Volume
281.2500
Alogp
4.3130

Names

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

Name
(2E,4E,8E)-9-(1,3-Benzodioxol-5-Yl)-N-Isobutylnona-2,4,8-Trienamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutylnona-2,4,8-trienamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutylnona-2,4,8-trienamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2e,4e,8e)-9-(1,3-benzodioxol-5-yl)-n-isobutylnona-2,4,8-trienamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,4e,8e)-9-(1,3-benzodioxol-5-yl)-n-isobutylnona-2,4,8-trienamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutyl-nona-2,4,8-trienamide
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,8-Nonatrienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,8E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,8-Nonatrienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,8E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
94079-67-1
Role
alias
Source
HERB_v2
Preferred
No
Name
94079-67-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL255152
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL255152
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperlongumine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperlongumine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
RETROFRACTAMIDE A
Role
alias
Source
HERB_v2
Preferred
No
Name
RETROFRACTAMIDE A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retrofractamid-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Retrofractamid-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
VVK45GJ3K5
Role
alias
Source
HERB_v2
Preferred
No
Name
VVK45GJ3K5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retrofractamide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
retrofractamide A
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
BPSWISYORIWKCT-FCGWLDPVSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NP-000509
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14025730
Role
alias
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.

(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutyl-nona-2,4,8-trienamide(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide2,4,8-Nonatrienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,8E)-94079-67-1CHEMBL255152Piperlongumine ARETROFRACTAMIDE ARetrofractamid-AVVK45GJ3K5胡椒Piper nigrumBPSWISYORIWKCT-FCGWLDPVSA-NNP-000509SCHEMBL1402573017.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
94079-67-1
Herb
HBIN005557HBIN042131
Npass
NPC170583
Tcmid
18642
Tcmsp
MOL002866
Sym Map
SMIT05036SMIT17438
Pub Chem
11012859
Tcmbank
TCMBANKIN009125TCMBANKIN046171
Etcm Ingredient
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutylnona-2,4,8-trienamideretrofractamide A
Itcmdb Generated
ITX-INGREDIENT-8E6ABBFB8BCEITX-INGREDIENT-866857082C07

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68872
Jx
1.59942
Jy
1.65587
Bic
0.73774
Cic
0.89624
Phi
7.46198
Sic
0.80452
Log D
4.313
Sc 0
24
Sc 1
25
Sc 2
31
Type
Other ingredients
Alog P
4.313
Chi 0
17.2005
Chi 1
11.6479
Chi 2
9.90518
In Ch I
InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+
Mol Wt
327.424
Pmi X
40.5222
Cas Id
94079-67-1
Energy
32.73
Sc 3 C
5
Sc 3 P
35
Smiles
c1([H])c(\C([H])=C([H])\C([H])([H])C([H])([H])\C([H])=C([H])\C([H])=C([H])\C(=O)N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c(OC([H])([H])O2)c12
Zagreb
112
37 Flag
37
Chi 3 C
1.23438
Chi 3 P
7.19439
Chi V 0
14.3267
Chi V 1
8.32143
Chi V 2
6.01868
C Count
20
Kappa 1
20.3136
Kappa 2
11.5838
Kappa 3
8.29714
Mol Log P
4.093300000000003
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.203
Chi 3 Ch
0
Dipole X
3.69158
Dipole Y
-9.14042
Dipole Z
-0.03487
Iac Mean
1.3843
In Ch Ikey
BPSWISYORIWKCT-FCGWLDPVSA-N
Is Chiral
0
Ob Score
65.89766165.8976610365.898
Suppress
0
Tcm Name
胡椒
Admet Bbb
0.42
Chi V 3 C
0.68125
Chi V 3 P
3.38626
Es Sum D O
11.458
Es Sum T N
0
E Adj Equ
291.534
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
67.8309
Jurs Rasa
0.82308
Jurs Rncg
0.16557
Jurs Rncs
4.11574
Jurs Rpcg
0.37659
Jurs Rpcs
3.36546
Jurs Rpsa
0.17691
Jurs Sasa
606.543
Jurs Tasa
499.235
Jurs Tpsa
107.308
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
100.649
Shadow Xz
75.0063
Shadow Yz
20.0898
Shadow Nu
5.58617
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/retrofractamide A.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
9.85779
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
10.64
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1727
Kappa 2 Am
9.85474
Kappa 3 Am
6.86995
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
5.919
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.71
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
11.49
Es Sum Dss C
-0.046
Es Sum S Ch3
4.14
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.839
Es Sum Sss N
0
Jurs Dpsa 1
-366.466
Jurs Dpsa 3
61.1038
Jurs Fnsa 1
0.80209
Jurs Fnsa 2
-1.53061
Jurs Fnsa 3
-0.08136
Jurs Fpsa 1
0.1979
Jurs Fpsa 2
0.12381
Jurs Fpsa 3
0.01938
Jurs Pnsa 1
486.504
Jurs Pnsa 2
-928.375
Jurs Pnsa 3
-49.346
Jurs Ppsa 1
120.039
Jurs Ppsa 3
11.7578
Jurs Wnsa 1
295.086
Jurs Wnsa 2
-563.099
Jurs Wnsa 3
-29.9304
Jurs Wpsa 1
72.8085
Jurs Wpsa 3
7.13161
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
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
2.88
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.466
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
4.313
Admet Ext Ppb
5.68086
Drug Likeness
0.444
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
6
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
25
Num Ring Bonds
10
Organic Count
24
Rad Of Gyration
6.45736
Shadow Xyfrac
0.62348
Shadow Xzfrac
0.72351
Shadow Yzfrac
0.69518
Strain Energy
24.3
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
327.183
Molecular Sasa
591.695
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.0648
Shadow Ylength
6.70819
Shadow Zlength
4.30792
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
Molecular Savol
517.933
Molecule Weight
327.46
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.37885
Admet Solubility
-4.424
Canonical Smiles
CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
RETROFRACTAMIDE A94079-67-1(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide2,4,8-Nonatrienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,8E)-(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamidePiperlongumine ARetrofractamid-ARetrofractamide-AVVK45GJ3K5CHEMBL255152
Minimized Energy
8.43
Molecular Weight
327.180
Molecular Volume
281.25
Molecular Weight
327.42
Num Macro Chains
0
Molecular Formula
C20H25NO3
Molecular Formula
C20H25NO3
Molecular Formula
C20H25NO3
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.037
Admet Ext Hepatotoxic
-5.42891
Admet Unknown Alog P98
0
Molecular Surface Area
360.45
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
0.119
Admet Ext Ppb Applicability#Md
13.3641
Fda Maximum Daily Dose (Fdamdd)
0.633
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4584
Admet Ext Ppb Applicability#Mdpvalue
0.001497
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
12.4171
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.444