ITCMDBv1
IngredientID 40080

1-undecylenyl-3,4-methylenedioxybenzene

C18H28O2

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40080
Core Entity Id
79912
Source Entity Count
1
Preferred Name
1-undecylenyl-3,4-methylenedioxybenzene
Name En
Pubchem Id
5315124
Smiles Canonical
CCCCCCCCCCCC1=CC2=C(C=C1)OCO2
Molecular Formula
C18H28O2
Molecular Weight
276.4200
Inchikey
WPKSHCKNVIUZMF-UHFFFAOYSA-N
Inchi
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-13-17-18(14-16)20-15-19-17/h12-14H,2-11,15H2,1H3
Isomeric Smiles
CCCCCCCCCCCC1=CC2=C(C=C1)OCO2
Cas Id
Ob Score
Mol Logp
5.4886
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
10
Drug Likeness
0.5260
Polar Surface Area
18.4600
Molecular Volume
253.4700
Alogp
6.6460

Names

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

Name
1-Undecylenyl-3,4-Methylenedioxybenzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
荜茇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

荜茇BI BALong Pepper

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003365
Npass
NPC8483
Tcmid
22211
Sym Map
SMIT20285
Pub Chem
5315124
Tcmbank
TCMBANKIN008950TCMBANKIN051007
Etcm Ingredient
1-Undecylenyl-3,4-methylenedioxybenzene
Itcmdb Generated
ITX-INGREDIENT-52C58D83B5E9ITX-INGREDIENT-E77674F72170ITX-INGREDIENT-666FF33520C6

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.45771
Jx
1.47684
Jy
1.51865
Bic
0.53603
Cic
1.86421
Phi
7.09989
Sic
0.56866
Log D
6.646
Sc 0
20
Sc 1
21
Sc 2
25
Type
Other ingredients
Alog P
6.646
Chi 0
14.0458
Chi 1
9.89817
Chi 2
7.74724
In Ch I
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-13-17-18(14-16)20-15-19-17/h12-14H,2-11,15H2,1H3
Mol Wt
276.42
Pmi X
25.4039
Energy
28.35
Sc 3 C
3
Sc 3 P
30
Smiles
CCCCCCCCCCCC1=CC2=C(C=C1)OCO2
Zagreb
92
Chi 3 C
0.53745
Chi 3 P
6.1142
Chi V 0
12.8267
Chi V 1
8.28429
Chi V 2
5.76604
Kappa 1
16.3719
Kappa 2
9.84959
Kappa 3
6.11999
Mol Log P
5.488600000000006
Sc 3 Ch
0
Version
v2
Alog P Mr
82.876
Chi 3 Ch
0
Dipole X
5.51238
Dipole Y
-12.9117
Dipole Z
0.00032
Iac Mean
1.17528
In Ch Ikey
WPKSHCKNVIUZMF-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
荜茇
Admet Bbb
1.618
Chi V 3 C
0.2357
Chi V 3 P
4.00598
Es Sum D O
0
Es Sum T N
0
E Adj Equ
224.92
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
56.4136
Jurs Rasa
0.90691
Jurs Rncg
0.23242
Jurs Rncs
5.72778
Jurs Rpcg
0.4222
Jurs Rpcs
20.7004
Jurs Rpsa
0.09308
Jurs Sasa
536.364
Jurs Tasa
486.434
Jurs Tpsa
49.9301
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
87.1449
Shadow Xz
63.4823
Shadow Yz
16.1127
Shadow Nu
6.43485
Tcm Name2
BI BA
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/8736.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
14.0391
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
10.737
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5274
Kappa 2 Am
9.14501
Kappa 3 Am
5.584
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
6.33
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.177
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
2.273
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-410.287
Jurs Dpsa 3
46.1757
Jurs Fnsa 1
0.88247
Jurs Fnsa 2
-1.19955
Jurs Fnsa 3
-0.06876
Jurs Fpsa 1
0.11752
Jurs Fpsa 2
0.04414
Jurs Fpsa 3
0.01733
Jurs Pnsa 1
473.326
Jurs Pnsa 2
-643.391
Jurs Pnsa 3
-36.8799
Jurs Ppsa 1
63.0383
Jurs Ppsa 3
9.29578
Jurs Wnsa 1
253.875
Jurs Wnsa 2
-345.092
Jurs Wnsa 3
-19.7811
Jurs Wpsa 1
33.8115
Jurs Wpsa 3
4.98592
Num Pi Bonds
0
Tcm Name En
Long Pepper
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
13.981
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
6.646
Admet Ext Ppb
6.02502
Drug Likeness
0.526
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
10
Organic Count
20
Rad Of Gyration
5.07337
Shadow Xyfrac
0.64204
Shadow Xzfrac
0.85252
Shadow Yzfrac
0.76388
Strain Energy
19.47
Es Count Ss Ch2
11
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
276.209
Molecular Sasa
548.43
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.8898
Shadow Ylength
6.2006
Shadow Zlength
3.40175
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC1=CC2=C(C=C1)OCO2
Molecular Savol
469.788
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.339419
Admet Solubility
-6.278
Canonical Smiles
CCCCCCCCCCCC1=CC2=C(C=C1)OCO2
Minimized Energy
8.88
Molecular Weight
276.210
Molecular Volume
253.47
Molecular Weight
276.414
Num Macro Chains
0
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Num Rotatable Bonds
10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.652
Admet Ext Hepatotoxic
-4.47825
Admet Unknown Alog P98
0
Molecular Surface Area
312.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
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
1
Molecular Fractional Polar Sasa
0.052
Admet Ext Ppb Applicability#Md
9.7706
Fda Maximum Daily Dose (Fdamdd)
0.092
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9568
Admet Ext Ppb Applicability#Mdpvalue
0.948
Molecular Fractional Polar Surface Area
0.058
Admet Ext Hepatotoxic Applicability#Md
9.12153
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000337
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.396677
Quantitative Estimate Of Drug Likeness（Qed）
0.526