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Herb: 9Ingredient: 1Target: 11Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30093
- Core Entity Id
- 36634
- Source Entity Count
- 1
- Preferred Name
- Piperonal
- Name En
- Pubchem Id
- 8438
- Smiles Canonical
- C1OC2=C(O1)C=C(C=C2)C=O
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.1330
- Inchikey
- SATCULPHIDQDRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
- Isomeric Smiles
- C1OC2=C(O1)C=C(C=C2)C=O
- Cas Id
- Ob Score
- 32.7378
- Mol Logp
- 1.2278
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5650
- Polar Surface Area
- 35.5300
- Molecular Volume
- 108.7300
- Alogp
- 1.3570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperonal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
piperonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzodioxole-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole-5-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-benzodioxole-5-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
120-57-0
Role
alias
Source
TCMBank
Preferred
No
Name
120-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-(Methylenedioxy)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Bis(methylenedioxy)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzaldehyde methylene ketal
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethylenedioxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-METHYLEN-DIOXY-BENZALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Methylene-dihydroxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Methylenedioxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Methylenedioxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
30024-74-9
Role
alias
Source
TCMBank
Preferred
No
Name
5-Formyl-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
80820_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01198
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 3,4-(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
C10812
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5928
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8240
Role
alias
Source
TCMBank
Preferred
No
Name
Dioxymethylene protocatechuic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-409-7
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2911
Role
alias
Source
TCMBank
Preferred
No
Name
FR-0263
Role
alias
Source
TCMBank
Preferred
No
Name
Geliotropin
Role
alias
Source
TCMBank
Preferred
No
Name
Geliotropin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geliotropin
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 581
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotropin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliotropin
Role
alias
Source
HERB_v2
Preferred
No
Name
Heliotropin
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotropin (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotropine
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliotropine
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-631
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091137-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 26826
Role
alias
Source
TCMBank
Preferred
No
Name
P49104_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Piperonal
Role
alias
Source
TCMBank
Preferred
No
Name
Piperonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperonaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Piperonyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperonylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperonylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuic aldehyde methylene ether
Role
alias
Source
TCMBank
Preferred
No
Name
SBB007752
Role
alias
Source
TCMBank
Preferred
No
Name
W291102_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BO DO CHJ GVH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001953
Role
alias
Source
TCMBank
Preferred
No
Name
胡椒;蓬子菜;胡椒; 刺槐花;紫草科;刺槐花;手掌参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Viola sp. (Violaceae);HU JIAO;PENG ZI CAI;HU JIAO;CI HUAI HUA;Heliotropium sp. (Boraginaceae);Vanilla sp. (Orchidaceae);Heliotropium sp;CI HUAI HUA;Viola sp;SHOU ZHANG SHEN;Vanilla sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIack Pepper;Yellow Bedstraw;Black Pepper;Black Locust Flower;BIack Locust Fiower;Conic Gymnadenia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzodioxole-5-carbaldehyde1,3-Benzodioxole-5-carboxaldehyde120-57-03,4-(Methylenedioxy)benzaldehyde3,4-Bis(methylenedioxy)benzaldehyde3,4-Dihydroxybenzaldehyde methylene ketal3,4-Dimethylenedioxybenzaldehyde3,4-METHYLEN-DIOXY-BENZALDEHYDE3,4-Methylene-dihydroxybenzaldehyde3,4-Methylenedioxybenzaldehyde30024-74-95-Formyl-1,3-benzodioxole80820_FLUKAAI3-01198Benzaldehyde, 3,4-(methylenedioxy)-C10812CCRIS 5928CHEBI:8240Dioxymethylene protocatechuic aldehydeEINECS 204-409-7FEMA No. 2911FR-0263GeliotropinHSDB 581HeliotropinHeliotropin (natural)HeliotropineInChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5HLS-631NCGC00091137-01NSC 26826P49104_ALDRICHPiperonaldehydePiperonyl aldehydePiperonylaldehydeProtocatechuic aldehyde methylene etherSBB007752W291102_ALDRICHWLN: T56 BO DO CHJ GVHZINC00001953胡椒;蓬子菜;胡椒; 刺槐花;紫草科;刺槐花;手掌参Viola sp. (Violaceae);HU JIAO;PENG ZI CAI;HU JIAO;CI HUAI HUA;Heliotropium sp. (Boraginaceae);Vanilla sp. (Orchidaceae);Heliotropium sp;CI HUAI HUA;Viola sp;SHOU ZHANG SHEN;Vanilla spBIack Pepper;Yellow Bedstraw;Black Pepper;Black Locust Flower;BIack Locust Fiower;Conic Gymnadenia
Cross References
Trusted external identifiers retained for this final record.
Cas
30024-74-9
Herb
HBIN040100
Npass
NPC120066
Tcmid
17456
Tcmsp
MOL001580
Sym Map
SMIT01574SMIT03972
Tcm Id
160616154
Pub Chem
8438
Tcmbank
TCMBANKIN029006TCMBANKIN054879
Etcm Ingredient
Piperonal
Itcmdb Generated
ITX-INGREDIENT-BAE88C54AF34ITX-INGREDIENT-C74F0A23AFDD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.37524
Jy
2.51865
Bic
0.72849
Cic
0.54545
Phi
1.45125
Sic
0.84232
Log D
1.357
Sc 0
11
Sc 1
12
Sc 2
16
Alog P
1.357
Chi 0
7.68179
Chi 1
5.39817
Chi 2
4.53838
In Ch I
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Mol Wt
150.133
Pmi X
25.2859
Energy
30.27
Sc 3 C
3
Sc 3 P
21
Smiles
C1OC2=C(O1)C=C(C=C2)C=O
Zagreb
56
Chi 3 C
0.53745
Chi 3 P
3.97563
Chi V 0
5.74125
Chi V 1
3.248
Chi V 2
2.23054
Kappa 1
7.63888
Kappa 2
3.16406
Kappa 3
1.45124
Mol Log P
1.2278
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
38.415
Chi 3 Ch
0
Dipole X
-1.01644
Dipole Y
-0.31699
Dipole Z
-0.00001
Iac Mean
1.48365
In Ch Ikey
SATCULPHIDQDRE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.73783835
Suppress
1
Tcm Name
胡椒;蓬子菜;胡椒; 刺槐花;紫草科;刺槐花;手掌参
Admet Bbb
-0.291
Chi V 3 C
0.21407
Chi V 3 P
1.5327
Es Sum D O
10.309
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
3
Hbd Count
0
Iac Total
25.2222
Jurs Rasa
0.66944
Jurs Rncg
0.30815
Jurs Rncs
7.52804
Jurs Rpcg
0.29213
Jurs Rpcs
14.2529
Jurs Rpsa
0.33055
Jurs Sasa
290.432
Jurs Tasa
194.429
Jurs Tpsa
96.0029
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
42.0671
Shadow Xz
26.2082
Shadow Yz
16.886
Shadow Nu
2.82416
Tcm Name2
Viola sp. (Violaceae);HU JIAO;PENG ZI CAI;HU JIAO;CI HUAI HUA;Heliotropium sp. (Boraginaceae);Vanilla sp. (Orchidaceae);Heliotropium sp;CI HUAI HUA;Viola sp;SHOU ZHANG SHEN;Vanilla sp
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6923.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.06471
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
10.119
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.51582
Kappa 2 Am
2.45001
Kappa 3 Am
1.04112
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
1
Es Count T N
0
Es Sum Aa Ch
5.085
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.958
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.779
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-79.8207
Jurs Dpsa 3
47.3072
Jurs Fnsa 1
0.63741
Jurs Fnsa 2
-0.65359
Jurs Fnsa 3
-0.1116
Jurs Fpsa 1
0.36258
Jurs Fpsa 2
0.19677
Jurs Fpsa 3
0.05128
Jurs Pnsa 1
185.126
Jurs Pnsa 2
-189.823
Jurs Pnsa 3
-32.4118
Jurs Ppsa 1
105.305
Jurs Ppsa 3
14.8954
Jurs Wnsa 1
53.7665
Jurs Wnsa 2
-55.1305
Jurs Wnsa 3
-9.41341
Jurs Wpsa 1
30.584
Jurs Wpsa 3
4.32608
Num Pi Bonds
0
Tcm Name En
BIack Pepper;Yellow Bedstraw;Black Pepper;Black Locust Flower;BIack Locust Fiower;Conic Gymnadenia
Admet Psa 2 D
35.16
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
0.247
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
3
Num H Donors
0
Admet Alog P98
1.357
Admet Ext Ppb
0.645478
Drug Likeness
0.565
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
1
Es Count Dss C
0
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
10
Organic Count
11
Rad Of Gyration
2.05437
Shadow Xyfrac
0.67717
Shadow Xzfrac
0.80272
Shadow Yzfrac
0.76767
Strain Energy
20.25
Es Count Ss Ch2
1
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
150.032
Molecular Sasa
308.761
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.60242
Shadow Ylength
6.4693
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
C1OC2=C(O1)C=C(C=C2)C=O
Molecular Savol
275.636
Molecule Weight
150.14
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.64408
Admet Solubility
-2.183
Canonical Smiles
C1OC2=C(O1)C=C(C=C2)C=O
Herb Alias Names
120-57-0HeliotropinePiperonyl aldehydeHeliotropin1,3-Benzodioxole-5-carbaldehydePiperonaldehydePiperonylaldehyde3,4-MethylenedioxybenzaldehydeGeliotropin
Minimized Energy
10.02
Molecular Weight
150.030
Molecular Volume
108.73
Molecular Weight
150.13 g/mol
Molecule Formula
C8H6O3
Num Macro Chains
0
Molecular Formula
C8H6O3
Molecular Formula
C8H6O3
Molecular Formula
C8H6O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1574.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.081
Admet Ext Hepatotoxic
-9.62682
Admet Unknown Alog P98
0
Molecular Surface Area
142.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.179
Admet Ext Ppb Applicability#Md
8.20877
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1747
Admet Ext Ppb Applicability#Mdpvalue
0.999951
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
8.40195
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.090101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.747812
Quantitative Estimate Of Drug Likeness（Qed）
0.565