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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6525
- Core Entity Id
- 10431
- Source Entity Count
- 1
- Preferred Name
- Pipyahyine
- Name En
- Pubchem Id
- 6442405
- Smiles Canonical
- CC(C)CCNC(=O)C=CC=CCCCCCC=CC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C24H33NO3
- Molecular Weight
- 383.5320
- Inchikey
- FPMPOFBEYSSYDQ-AUVZEZIHSA-N
- Inchi
- InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+
- Isomeric Smiles
- CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- 55038-30-7
- Ob Score
- 42.6363
- Mol Logp
- 5.6537
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2880
- Polar Surface Area
- 48.0000
- Molecular Volume
- 279.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pipyahyine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
55038-30-7
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
55038-30-7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
55038-30-7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pipyahyine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pipyahyine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pipyahyine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pipyahyine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pipyahyine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,12E)-13-(benzo[d][1,3]dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,12E)-13-(benzo[d][1,3]dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-Guineensine
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-Guineensine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,12E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,12E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
55038-30-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
55038-30-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7DK8DMU9JX
Role
alias
Source
HERB_v2
Preferred
No
Name
7DK8DMU9JX
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guineesine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guineesine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pipyahyine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pipyahyine
Role
alias
Source
itcmdb_public
Preferred
No
Name
guineensine
Role
alias
Source
itcmdb_public
Preferred
No
Name
guineensine
Role
alias
Source
HERB_v2
Preferred
No
Name
Guineensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
55038-30-7(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide(2E,4E,12E)-13-(benzo[d][1,3]dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide(E,E,E)-Guineensine2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,12E)-2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-7DK8DMU9JXGuineesineguineensine(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide
Cross References
Trusted external identifiers retained for this final record.
Cas
55038-30-7
Herb
HBIN011058HBIN040110HBIN028545
Npass
NPC291449
Tcmid
174609082
Tcmsp
MOL001617MOL002857
Sym Map
SMIT04002SMIT05028SMIT17256
Tcm Id
16151
Pub Chem
6442405
Tcmbank
TCMBANKIN044989TCMBANKIN044800TCMBANKIN059268
Etcm Ingredient
PipyahyineGuineensine
Itcmdb Generated
ITX-INGREDIENT-07397047462CITX-INGREDIENT-42022A818508ITX-INGREDIENT-8851E27A3067
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62451
Jx
1.43331
Jy
1.47592
Bic
0.70107
Cic
1.18283
Phi
10.3362
Sic
0.75395
Log D
6.138
Sc 0
28
Sc 1
29
Sc 2
35
Type
Other ingredients
Alog P
6
Chi 0
20.0289
Chi 1
13.6479
Chi 2
11.3194
In Ch I
InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+
Mol Wt
383.5320000000001
Pmi X
43.3066
Cas Id
55038-30-7
Energy
34.56
Sc 3 C
5
Sc 3 P
39
Smiles
CC(C)CCNC(=O)C=CC=CCCCCCC=CC1=CC2=C(C=C1)OCO2
Zagreb
128
37 Flag
37
Chi 3 C
1.23438
Chi 3 P
8.19439
Chi V 0
17.1551
Chi V 1
10.3214
Chi V 2
7.43289
C Count
24
Kappa 1
24.2711
Kappa 2
14.8996
Kappa 3
11.1111
Mol Log P
5.653700000000006
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
117.607
Chi 3 Ch
0
Dipole X
4.67747
Dipole Y
-11.8388
Dipole Z
0.01386
Iac Mean
1.31993
In Ch Ikey
FPMPOFBEYSSYDQ-AUVZEZIHSA-N
Is Chiral
0
Ob Score
42.6363481742.63634817;28.86157319
Suppress
0
Tcm Name
荜茇
Admet Bbb
0.984
Chi V 3 C
0.68125
Chi V 3 P
4.37784
Es Sum D O
11.499
Es Sum T N
0
E Adj Equ
347.732
E Adj Mag
429.05
Hba Count
3
Hbd Count
1
Iac Total
80.516
Jurs Rasa
0.85207
Jurs Rncg
0.14893
Jurs Rncs
3.70209
Jurs Rpcg
0.37659
Jurs Rpcs
3.18354
Jurs Rpsa
0.14792
Jurs Sasa
725.082
Jurs Tasa
617.824
Jurs Tpsa
107.258
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
120.657
Shadow Xz
91.7235
Shadow Yz
20.0408
Shadow Nu
6.83396
Tcm Name2
BI BA
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/17474.mol2
Reference
2559
Chi V 3 Ch
0
Dipole Mag
12.7294
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
10.711
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1226
Kappa 2 Am
13.0823
Kappa 3 Am
9.55763
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
6.036
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.817
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
11.872
Es Sum Dss C
-0.022
Es Sum S Ch3
4.165
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.861
Es Sum Sss N
0
Jurs Dpsa 1
-485.488
Jurs Dpsa 3
67.5781
Jurs Fnsa 1
0.83478
Jurs Fnsa 2
-1.77098
Jurs Fnsa 3
-0.07704
Jurs Fpsa 1
0.16521
Jurs Fpsa 2
0.10336
Jurs Fpsa 3
0.01616
Jurs Pnsa 1
605.285
Jurs Pnsa 2
-1284.1
Jurs Pnsa 3
-55.856
Jurs Ppsa 1
119.797
Jurs Ppsa 3
11.7221
Jurs Wnsa 1
438.881
Jurs Wnsa 2
-931.077
Jurs Wnsa 3
-40.5002
Jurs Wpsa 1
86.8627
Jurs Wpsa 3
8.49947
Num Pi Bonds
0
Tcm Name En
Long 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
8.077
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.478
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
6.138
Admet Ext Ppb
6.12976
Drug Likeness
0.288
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
33
Num Ring Bonds
10
Organic Count
28
Rad Of Gyration
8.0736
Shadow Xyfrac
0.61244
Shadow Xzfrac
0.72541
Shadow Yzfrac
0.69518
Strain Energy
26.21
Es Count Ss Ch2
8
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
383.246
Molecular Sasa
690.814
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
29.3956
Shadow Ylength
6.70198
Shadow Zlength
4.3014
Admet Bbb Level
0
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2
Molecular Savol
599.98
Molecule Weight
383.58
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.6365
Admet Solubility
-5.374
Canonical Smiles
CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
guineensineGuineesine(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamidePipyahyine(E,E,E)-Guineensine7DK8DMU9JX(2E,4E,12E)-13-(benzo[d][1,3]dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,12E)-2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-
Minimized Energy
8.35
Molecular Weight
383.250
Molecular Volume
279
Molecular Weight
383.5 g/mol384
Num Macro Chains
0
Molecular Formula
C24H33NO3
Molecular Formula
C24H33NO3
Molecular Formula
C24H33NO3
Num Rotatable Bonds
12
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-8.119
Admet Ext Hepatotoxic
-9.37305
Admet Unknown Alog P98
0
Molecular Surface Area
430.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.102
Admet Ext Ppb Applicability#Md
13.6631
Fda Maximum Daily Dose (Fdamdd)
0.873
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9732
Admet Ext Ppb Applicability#Mdpvalue
0.000452
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
14.2404
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.288