Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 731
- Core Entity Id
- 4005
- Source Entity Count
- 1
- Preferred Name
- 2,4-decadienal
- Name En
- Pubchem Id
- 5283349
- Smiles Canonical
- CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- FHBLDHGQJXHHPA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+
- Isomeric Smiles
- CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Cas Id
- 25152-84-5
- Ob Score
- 30.7737
- Mol Logp
- 2.7418
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2470
- Polar Surface Area
- 17.0700
- Molecular Volume
- 142.3400
- Alogp
- 3.2100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-2,4-Decadienal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2'-Acetylangelicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-Acetylangelicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-Acetylangelicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-acetylangelicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2'-acetylangelicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-Decadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-decadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-decadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-2,4-Decadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-2,4-decadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-2,4-decadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-2,4-decadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E)-2,4-Decadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-2,4-Decadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-Decadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-Decadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-deca-2,4-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-deca-2,4-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,4-Decadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-2,4-Decadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
185312-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
185312-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
185312-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-acetylangelicin
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Decadienal, (2E,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Decadienal, (2E,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2363-88-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2363-88-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
25152-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
25152-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one, 8-acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one, 8-acetyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one, 8-acetyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-ACETYL-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-ACETYL-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
8-ACETYL-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Acetyl-2H-furo[2,3-h][1]benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-acetyl-2-furo[2,3-h]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-acetylfuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-acetyluro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-acetyluro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-ethanoylfuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NST3Q
Role
alias
Source
TCMBank
Preferred
No
Name
AK561871
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030536205
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228984
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228984
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0A4744
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00415690
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415690
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415690
Role
alias
Source
TCMBank
Preferred
No
Name
JZQKTMZYLHNFPL-ANYPYVPJSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
JZQKTMZYLHNFPL-ANYPYVPJSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-2,4-Decadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-2,4-Decadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-2,4-Decadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-2,4-Decadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E ,E )-2,4-Decadienal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
E,E-2,4-Decadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
E,e-2,4-decadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白前;金银花;陈皮;柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;Lonicera japonica;Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;Lonicera confuse;Pericarpium Citri ReticulataeRadix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-2,4-Decadienal2'-Acetylangelicin(2E,4E)-2,4-Decadienal(2E,4E)-Decadienal(2E,4E)-deca-2,4-dienal(E,E)-2,4-Decadienal185312-01-02,4-Decadienal, (2E,4E)-2363-88-425152-84-52H-Furo[2,3-h]-1-benzopyran-2-one, 8-acetyl-8-ACETYL-2H-FURO[2,3-H]CHROMEN-2-ONE8-Acetyl-2H-furo[2,3-h][1]benzopyran-2-one8-acetyl-2-furo[2,3-h]chromenone8-acetylfuro[2,3-h]chromen-2-one8-acetyluro[2,3-h]chromen-2-one8-ethanoylfuro[2,3-h]chromen-2-oneAC1NST3QAK561871AKOS030536205CHEBI:228984CTK0A4744DTXSID00415690JZQKTMZYLHNFPL-ANYPYVPJSA-Ntrans,trans-2,4-Decadien-1-altrans,trans-2,4-Decadienal(E ,E )-2,4-DecadienalE,E-2,4-Decadienal白前;金银花;陈皮;柴胡Cynanchum stauntonii;Lonicera japonica;Bupleurum chinenseCynanchum stauntonii;Lonicera confuse;Pericarpium Citri ReticulataeRadix Bupleuri9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
2363-88-425152-84-530551-18-9
Hit
C0839
Herb
HBIN004303HBIN005130HBIN046642HBIN024863
Npass
NPC10650NPC208936NPC92155
Tcmid
2326026012316341894094540946411554155642917481623507
Tcmsp
MOL000723MOL003593
Sym Map
SMIT01690SMIT03262SMIT05641SMIT14133SMIT18378SMIT19958
Tcm Id
87168899
Pub Chem
5283349531548986736649
Tcmbank
TCMBANKIN004132TCMBANKIN060868TCMBANKIN025722TCMBANKIN050633TCMBANKIN055632
Etcm Ingredient
2'-Acetylangelicin
Itcmdb Generated
ITX-INGREDIENT-138F47F09E84ITX-INGREDIENT-250BF8FE71BAITX-INGREDIENT-734D17D1C760ITX-INGREDIENT-F3A84EAFF724
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.12485
Jy
3.16463
Bic
0.76892
Cic
0.61408
Phi
8.44295
Sic
0.82249
Log D
3.21
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
3.21
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
In Ch I
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6?,9-8+InChI=1S/C13H8O4/c1-7(14)11-6-9-10(16-11)4-2-8-3-5-12(15)17-13(8)9/h2-6H,1H3
Mol Wt
152.237228.203
Pmi X
3.593253.59371
Cas Id
25152-84-5
Energy
0.41
Sc 3 C
0
Sc 3 P
8
Smiles
CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3CCCCCC=CC=CC=O
Zagreb
38
37 Flag
37
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
7.12342
Chi V 1
4.18439
Chi V 2
2.44491
C Count
10
Kappa 1
11
Kappa 2
10
Kappa 3
10
Mol Log P
2.7418000000000012.878000000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
50.837
Chi 3 Ch
0
Dipole X
-3.28501-3.28524
Dipole Y
-2.56672-2.56693
Dipole Z
-0.00089-0.00091
Iac Mean
1.15417
In Ch Ikey
FHBLDHGQJXHHPA-UHFFFAOYSA-NJZQKTMZYLHNFPL-ANYPYVPJSA-NJZQKTMZYLHNFPL-BLHCBFLLSA-N
Is Chiral
0
Ob Score
30.7737230.77372014000000230.77451.02851.0281707451.028171
Suppress
01
Tcm Name
杏仁白前;金银花;陈皮;柴胡
Admet Bbb
0.564
Chi V 3 C
0
Chi V 3 P
1.41121
Es Sum D O
9.819
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.85693
Jurs Rncg
0.37778
Jurs Rncs
20.0774
Jurs Rpcg
1
Jurs Rpcs
35.5044
Jurs Rpsa
0.14306
Jurs Sasa
371.476
Jurs Tasa
318.332
Jurs Tpsa
53.1445
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
51.958851.9698
Shadow Xz
43.706543.7077
Shadow Yz
11.210311.2122
Shadow Nu
4.53624.53638
Tcm Name2
Cynanchum stauntonii;Lonicera japonica;Bupleurum chinenseXING REN
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/2010.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/(E,E) -2,4-Decadienal.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.168974.16902
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.15
Kappa 2 Am
9.14999
Kappa 3 Am
9.14999
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
8.06
Es Sum Dss C
0
Es Sum S Ch3
2.19
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.467
Jurs Dpsa 3
36.646
Jurs Fnsa 1
0.90442
Jurs Fnsa 2
-0.71468
Jurs Fnsa 3
-0.08505
Jurs Fpsa 1
0.09557
Jurs Fpsa 2
0.0136
Jurs Fpsa 3
0.0136
Jurs Pnsa 1
335.972
Jurs Pnsa 2
-265.484
Jurs Pnsa 3
-31.5921
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
5.05396
Jurs Wnsa 1
124.805
Jurs Wnsa 2
-98.6209
Jurs Wnsa 3
-11.7357
Jurs Wpsa 1
13.189
Jurs Wpsa 3
1.87742
Num Pi Bonds
0
Tcm Name En
Apricot SeedCynanchum stauntonii;Lonicera confuse;Pericarpium Citri ReticulataeRadix Bupleuri
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.929
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
1
Num H Donors
0
Admet Alog P98
3.21
Admet Ext Ppb
-0.016752
Drug Likeness
0.2470.474
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
5
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
14
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.14023.14021
Shadow Xyfrac
0.75027
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.73429
Strain Energy
1.09
Es Count Ss Ch2
4
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
152.12
Molecular Sasa
381.472
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.424715.4248
Shadow Ylength
4.489734.49065
Shadow Zlength
3.400233.40034
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3CCCCC/C=C/C=C/C=OCCCCCC=C/C=C/C=O
Molecular Savol
332.533
Molecule Weight
152.235152.26228.21
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.789905
Admet Solubility
-2.885
Canonical Smiles
CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3CCCCCC=CC=CC=O
Herb Alias Names
(2E,4E)-deca-2,4-dienal25152-84-5trans,trans-2,4-Decadienal2,4-Decadienal, (2E,4E)-(E,E)-2,4-Decadienaltrans,trans-2,4-Decadien-1-al2363-88-4(2E,4E)-2,4-Decadienal(2E,4E)-Decadienal
Minimized Energy
-0.68
Molecular Weight
228.040
Molecular Volume
142.34
Molecular Weight
152.23152.23 g/mol
Molecule Formula
C10H16OC13H8O4
Num Macro Chains
0
Molecular Formula
C13H8O4
Molecular Formula
C10H16O
Molecular Formula
C10H16OC13H8O4
Num Rotatable Bonds
16
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5641.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.678
Admet Ext Hepatotoxic
-12.8559
Admet Unknown Alog P98
0
Molecular Surface Area
196.17
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
9.18867
Fda Maximum Daily Dose (Fdamdd)
0.431
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0769
Admet Ext Ppb Applicability#Mdpvalue
0.992824
Molecular Fractional Polar Surface Area
0.087
Admet Ext Hepatotoxic Applicability#Md
10.0183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002495
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.086538
Quantitative Estimate Of Drug Likeness（Qed）
0.474