ITCMDBv1
IngredientID 28253

Oya

C8H16O

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28253
Core Entity Id
34589
Source Entity Count
1
Preferred Name
Oya
Name En
Pubchem Id
454
Smiles Canonical
CCCCCCCC=O
Molecular Formula
C8H16O
Molecular Weight
128.2150
Inchikey
NUJGJRNETVAIRJ-UHFFFAOYSA-N
Inchi
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
Isomeric Smiles
CCCCCCCC=O
Cas Id
Ob Score
19.0680
Mol Logp
2.5458
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
6
Drug Likeness
0.3970
Polar Surface Area
17.0700
Molecular Volume
127.5900
Alogp
2.7650

Names

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

Name
Octanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Octanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Octanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oya
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oya
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oya
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒,枳壳,荠菜,川芎,陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum，Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel,CHUAN XIONG,ZHI KE，Pricklyash peel，Capsella bursapastoris，Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-octanal
Role
alias
Source
HERB_v2
Preferred
No
Name
1-octanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
124-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9PIF
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caprylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caprylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Caprylic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Caprylic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
MOLI001867
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octanal
Role
alias
Source
HERB_v2
Preferred
No
Name
Octanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Caprylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Caprylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octanal
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13);8.活血化瘀药(33-33);5.理气药(22-22);4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal;blood-activating and stasis-resolving medicinal;qi-regulating medicinal;interior-warming medicinal;dampness-resolving medicinal;qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11),1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal;blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Octanal胡荽花椒,枳壳,荠菜,川芎,陈皮防风FANG FENGZanthoxylum bungeanum，Zanthoxylum schinifoliumCoriandrum sativum L.Divaricate SaposhnikoviaPricklyash peel,CHUAN XIONG,ZHI KE，Pricklyash peel，Capsella bursapastoris，Pericarpium Citri Reticulatae1-octanal124-13-0AC1L9PIFCaprylaldehydeCaprylic aldehydeMOLI001867Octanaldehyden-Caprylaldehyden-Octaldehyden-Octanaln-Octyl aldehyde1.解表药(28-28)17.温里药(11-13);8.活血化瘀药(33-33);5.理气药(22-22);4.利水渗湿药(27-27)exterior-releasing medicinalinterior-warming medicinal;blood-activating and stasis-resolving medicinal;qi-regulating medicinal;interior-warming medicinal;dampness-resolving medicinal;qi-regulating medicinal1.利水消肿药(11-11),1.活血止痛药(7-7)1.发散风寒药(16-16)water-draining and swelling-dispersing medicinal;blood-activating analgesic medicinalwind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
124-13-0
Herb
HBIN037790HBIN038534
Npass
NPC179831NPC84807
Tcmid
15963240583629536540
Tcmsp
MOL000710
Sym Map
SMIT01995SMIT03251SMIT16970
Tcm Id
1976121582256
Pub Chem
454
Tcmbank
TCMBANKIN042984TCMBANKIN053752TCMBANKIN056815
Etcm Ingredient
Octanal
Itcmdb Generated
ITX-INGREDIENT-4793656D6C97ITX-INGREDIENT-557CD8E612E5ITX-INGREDIENT-78FE2450AF63ITX-INGREDIENT-9838BFFA1E89

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.28103
Jx
2.63154
Jy
2.67442
Bic
0.71958
Cic
0.88888
Phi
7.38876
Sic
0.71958
Log D
2.765
Sc 0
9
Sc 1
8
Sc 2
7
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.765
Chi 0
6.94974
Chi 1
4.41421
Chi 2
2.76776
In Ch I
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
Mol Wt
128.215
Pmi X
3.277493.279293.27949
Energy
0.570.58
Sc 3 C
0
Sc 3 P
6
Smiles
C([H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=OO=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
30
37 Flag
37
Chi 3 C
0
Chi 3 P
1.7071
Chi V 0
6.22823
Chi V 1
3.85105
Chi V 2
2.36955
C Count
8
Kappa 1
9
Kappa 2
8
Kappa 3
8
Mol Log P
2.545800000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.35
Chi 3 Ch
0
Dipole X
2.424932.425032.42511
Dipole Y
0.410010.41010.41073
Dipole Z
-0.00025-0.00061-0.00063
Iac Mean
1.12385
In Ch Ikey
NUJGJRNETVAIRJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.06819.06821324
Suppress
0
Tcm Name
胡荽花椒,枳壳,荠菜,川芎,陈皮防风
Admet Bbb
0.427
Chi V 3 C
0
Chi V 3 P
1.42552
Es Sum D O
9.837
Es Sum T N
0
E Adj Equ
48.5042
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
28.0964
Jurs Rasa
0.835990.83611
Jurs Rncg
0.48052
Jurs Rncs
25.2281
Jurs Rpcg
0.97547
Jurs Rpcs
33.2199
Jurs Rpsa
0.163880.164
Jurs Sasa
320.113320.354
Jurs Tasa
267.611267.853
Jurs Tpsa
52.5016
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
43.811443.816
Shadow Xz
36.770236.772636.7729
Shadow Yz
11.199611.2014
Shadow Nu
3.855153.855183.85539
Tcm Name2
FANG FENGZanthoxylum bungeanum，Zanthoxylum schinifolium
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/octanal.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Octanal.mol2/TCM_database/2003_3d_all/6442.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
2.459462.459472.45953
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
8.67
Kappa 2 Am
7.67
Kappa 3 Am
7.67
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
1.005
Es Sum Dss C
0
Es Sum S Ch3
2.194
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-192.587-192.828
Jurs Dpsa 3
31.695831.7087
Jurs Fnsa 1
0.800810.80096
Jurs Fnsa 2
-0.50558-0.50567
Jurs Fnsa 3
-0.086-0.08603
Jurs Fpsa 1
0.199030.19918
Jurs Fpsa 2
0.024380.0244
Jurs Fpsa 3
0.012980.01299
Jurs Pnsa 1
256.35256.591
Jurs Pnsa 2
-161.84-161.993
Jurs Pnsa 3
-27.5368-27.5498
Jurs Ppsa 1
63.7629
Jurs Ppsa 3
4.15897
Jurs Wnsa 1
82.060882.2001
Jurs Wnsa 2
-51.8071-51.895
Jurs Wnsa 3
-8.81489-8.82569
Jurs Wpsa 1
20.411320.4267
Jurs Wpsa 3
1.331341.33234
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.Divaricate SaposhnikoviaPricklyash peel,CHUAN XIONG,ZHI KE，Pricklyash peel，Capsella bursapastoris，Pericarpium Citri Reticulatae
Level1 Name
1.解表药(28-28)17.温里药(11-13);8.活血化瘀药(33-33);5.理气药(22-22);4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11),1.活血止痛药(7-7)1.发散风寒药(16-16)
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
6.962
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
2.765
Admet Ext Ppb
-1.65068
Drug Likeness
0.397
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
1
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
3.165333.16534
Shadow Xyfrac
0.74505
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.73429
Strain Energy
1.091.1
Es Count Ss Ch2
6
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
128.12
Molecular Sasa
344.833
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.109213.1093
Shadow Ylength
4.485574.48603
Shadow Zlength
3.400233.400433.40046
Level1 Name En
exterior-releasing medicinalinterior-warming medicinal;blood-activating and stasis-resolving medicinal;qi-regulating medicinal;interior-warming medicinal;dampness-resolving medicinal;qi-regulating medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal;blood-activating analgesic medicinalwind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC=O
Molecular Savol
296.082
Molecule Weight
128.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.13924
Admet Solubility
-2.366
Canonical Smiles
CCCCCCCC=O
Herb Alias Names
124-13-0CaprylaldehydeCaprylic aldehyden-Octanal1-octanaln-Octyl aldehyden-Octaldehyden-CaprylaldehydeOctanaldehyde
Minimized Energy
-0.52
Molecular Weight
128.120
Molecular Volume
127.59127.93
Molecular Weight
128.212
Molecule Formula
C8H16O
Num Macro Chains
0
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
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
-2.716
Admet Ext Hepatotoxic
-11.0073
Admet Unknown Alog P98
0
Molecular Surface Area
169.78
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
0.126
Admet Ext Ppb Applicability#Md
8.27379
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.95759
Admet Ext Ppb Applicability#Mdpvalue
0.999927
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
7.75107
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.1243120.124313
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.939202
Quantitative Estimate Of Drug Likeness（Qed）
0.397