ITCMDBv1
IngredientID 10451

Alpha-sinensal

C15H22O

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10451
Core Entity Id
14777
Source Entity Count
1
Preferred Name
Alpha-sinensal
Name En
Pubchem Id
5281534
Smiles Canonical
CC(=CCC=C(C)C=C)CCC=C(C)C=O
Molecular Formula
C15H22O
Molecular Weight
218.3400
Inchikey
PFSTYGCNVAVZBK-JQGMZEBDSA-N
Inchi
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
Isomeric Smiles
C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O
Cas Id
29994-82-9
Ob Score
57.7920
Mol Logp
4.3805
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
7
Drug Likeness
0.2680
Polar Surface Area
17.0700
Molecular Volume
204.4200
Alogp
4.6260

Names

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

Name
Alpha-Sinensal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Sinensal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-sinensal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-sinensal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Sinensal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Sinensal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Sinensal
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Sinensal
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Sinensal
Role
alias
Source
TCMBank
Preferred
No
Name
17909-77-2
Role
alias
Source
HERB_v2
Preferred
No
Name
17909-77-2
Role
alias
Source
TCMBank
Preferred
No
Name
17909-77-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10-trimethyldodeca-2,6,9,11-tetraenal
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (E,E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
29994-82-9
Role
alias
Source
TCMBank
Preferred
No
Name
4955-32-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4955-32-2
Role
alias
Source
TCMBank
Preferred
No
Name
4955-32-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5SEZ02PE9O
Role
alias
Source
itcmdb_public
Preferred
No
Name
5SEZ02PE9O
Role
alias
Source
HERB_v2
Preferred
No
Name
C09729
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 241-854-6
Role
alias
Source
TCMBank
Preferred
No
Name
Sinensal, alpha-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinensal, alpha-
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-sinensal
Role
alias
Source
TCMBank
Preferred
No
Name
α-sinensal
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal(E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al.alpha.-Sinensal.beta.-Sinensal17909-77-22,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL2,6,10-trimethyldodeca-2,6,9,11-tetraenal2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (E,E,E)-29994-82-94955-32-25SEZ02PE9OC09729EINECS 241-854-6Sinensal, alpha-α-sinensal

Cross References

Trusted external identifiers retained for this final record.

Cas
29994-82-9
Herb
HBIN015673
Npass
NPC138932
Tcmid
1991125287
Tcmsp
MOL005816
Sym Map
SMIT07520
Tcm Id
6878
Pub Chem
5281534
Tcmbank
TCMBANKIN038262
Etcm Ingredient
alpha-Sinensal
Itcmdb Generated
ITX-INGREDIENT-132AE00E5319

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.03063
Jx
3.94768
Jy
3.97966
Bic
0.70122
Cic
0.96936
Phi
8.13783
Sic
0.75765
Log D
4.626
Sc 0
16
Sc 1
15
Sc 2
17
Type
Other ingredients
Alog P
4.626
Chi 0
12.3889
Chi 1
7.59575
Chi 2
5.99381
In Ch I
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
Mol Wt
218.34
Pmi X
30.5871
Cas Id
29994-82-9
Energy
-0.66
Sc 3 C
3
Sc 3 P
16
Smiles
CC(=CCC=C(C)C=C)CCC=C(C)C=O
Zagreb
64
37 Flag
37
Chi 3 C
0.86602
Chi 3 P
4.18154
Chi V 0
10.6234
Chi V 1
5.66562
Chi V 2
4.04311
C Count
15
Kappa 1
16
Kappa 2
10.173
Kappa 3
9.95312
Mol Log P
4.380500000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.045
Chi 3 Ch
0
Dipole X
5.26442
Dipole Y
3.74559
Dipole Z
0.00055
Iac Mean
1.12395
In Ch Ikey
PFSTYGCNVAVZBK-JQGMZEBDSA-N
Is Chiral
0
Ob Score
57.79257.7923028357.792303
Suppress
0
Admet Bbb
1.002
Chi V 3 C
0.53745
Chi V 3 P
2.41899
Es Sum D O
10.36
Es Sum T N
0
E Adj Equ
137.838
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.89913
Jurs Rncg
0.28533
Jurs Rncs
13.3909
Jurs Rpcg
1
Jurs Rpcs
35.5044
Jurs Rpsa
0.10086
Jurs Sasa
465.253
Jurs Tasa
418.323
Jurs Tpsa
46.93
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
73.9273
Shadow Xz
47.242
Shadow Yz
19.0192
Shadow Nu
4.87086
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/alpha-sinensal.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.46093
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
14.63
Kappa 2 Am
8.89988
Kappa 3 Am
8.66757
Num Hdonors
0
Num Chains
4
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
3.706
Es Sum Dds N
0
Es Sum Ds Ch
9.114
Es Sum Dss C
3.388
Es Sum S Ch3
6.009
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-394.245
Jurs Dpsa 3
40.7175
Jurs Fnsa 1
0.92368
Jurs Fnsa 2
-0.96548
Jurs Fnsa 3
-0.07646
Jurs Fpsa 1
0.07631
Jurs Fpsa 2
0.01106
Jurs Fpsa 3
0.01106
Jurs Pnsa 1
429.749
Jurs Pnsa 2
-449.191
Jurs Pnsa 3
-35.5718
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
5.14573
Jurs Wnsa 1
199.942
Jurs Wnsa 2
-208.987
Jurs Wnsa 3
-16.5499
Jurs Wpsa 1
16.5185
Jurs Wpsa 3
2.39407
Num Pi Bonds
0
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
2.919
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
4.626
Admet Ext Ppb
1.46127
Drug Likeness
0.268
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
1
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
3
Es Count S Ch3
3
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
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
3.47011
Shadow Xyfrac
0.63052
Shadow Xzfrac
0.83868
Shadow Yzfrac
0.79012
Strain Energy
1.1
Es Count Ss Ch2
3
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
218.167
Molecular Sasa
468.874
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5641
Shadow Ylength
7.07843
Shadow Zlength
3.40064
Admet Bbb Level
0
Isomeric Smiles
C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O
Molecular Savol
407.078
Molecule Weight
218.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.547767
Admet Solubility
-4.431
Canonical Smiles
CC(=CCC=C(C)C=C)CCC=C(C)C=O
Herb Alias Names
17909-77-2(E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-alSinensal, alpha-4955-32-2(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal.alpha.-Sinensal2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-2,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL5SEZ02PE9O
Minimized Energy
-1.76
Molecular Weight
218.170
Molecular Volume
204.42
Molecular Weight
218.33
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.752
Admet Ext Hepatotoxic
-11.0397
Admet Unknown Alog P98
0
Molecular Surface Area
285.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.092
Admet Ext Ppb Applicability#Md
9.61949
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.487
Admet Ext Ppb Applicability#Mdpvalue
0.966888
Molecular Fractional Polar Surface Area
0.059
Admet Ext Hepatotoxic Applicability#Md
9.09492
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.409686
Quantitative Estimate Of Drug Likeness（Qed）
0.268