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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31650
- Core Entity Id
- 38367
- Source Entity Count
- 1
- Preferred Name
- (r)-citronellal
- Name En
- Pubchem Id
- 75427
- Smiles Canonical
- CC(C)=CCC[C@@H](C)CC=O
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- NEHNMFOYXAPHSD-SNVBAGLBSA-N
- Inchi
- InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
- Isomeric Smiles
- C[C@H](CCC=C(C)C)CC=O
- Cas Id
- 106-23-0
- Ob Score
- 50.7785
- Mol Logp
- 2.9579
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4390
- Polar Surface Area
- 17.0700
- Molecular Volume
- 154.3400
- Alogp
- 3.0180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-(+ )-Citronellal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(R) - (+)-citronellal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(R)-(+ )-Citronellal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(R)-(+ )-Citronellal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(r)-(+)-citronellal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-(+)-citronellal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Citronellal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Citronellal
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-(+)-citronellal
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-(+)-citronellal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3,7-Dimethyl-6-octenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3,7-Dimethyl-6-octenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3,7-dimethyloct-6-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3,7-dimethyloct-6-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Citronellal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-citronellal
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3,7-Dimethyloct-6-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3,7-Dimethyloct-6-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3,7-dimethyl-6-octenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3,7-dimethyl-6-octenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-citronellal
Role
alias
Source
HERB_v2
Preferred
No
Name
2385-77-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2385-77-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octenal, 3,7-dimethyl-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Octenal, 3,7-dimethyl-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(R)-3,7-dimethyl- 6-octenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-(+ )-Citronellal(R) - (+)-citronellal(r)-(+)-citronellal肉豆蔻Myristica fragrans(+)-Citronellal(3R)-(+)-citronellal(3R)-3,7-Dimethyl-6-octenal(3R)-3,7-dimethyloct-6-enal(R)-3,7-Dimethyloct-6-enal(R)-3,7-dimethyl-6-octenal2385-77-56-Octenal, 3,7-dimethyl-, (3R)-14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal(R)-3,7-dimethyl- 6-octenal陈皮Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
106-23-0
Herb
HBIN041971HBIN041972
Npass
NPC22098NPC276009
Tcmid
33598358243767
Tcmsp
MOL005315
Sym Map
SMIT01340SMIT07092SMIT19998
Tcm Id
5605
Pub Chem
75427
Tcmbank
TCMBANKIN010997TCMBANKIN023128TCMBANKIN025384
Etcm Ingredient
(R) - (+)-citronellal
Itcmdb Generated
ITX-INGREDIENT-0CB61995FDC4ITX-INGREDIENT-3A7C6AE1D790ITX-INGREDIENT-B0AB562B199AITX-INGREDIENT-DB7DCC01D524
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
3.3452
Jy
3.38651
Bic
0.86355
Cic
0.36363
Phi
5.81216
Sic
0.89488
Log D
3.018
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
3.018
Chi 0
8.69023
Chi 1
5.1639
Chi 2
4.21859
In Ch I
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
Mol Wt
154.253
Pmi X
32.249
Cas Id
106-23-0
Energy
0.03
Sc 3 C
2
Sc 3 P
9
Smiles
C([H])(=O)C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]CC(CCC=C(C)C)CC=O
Zagreb
42
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.25987
Chi V 0
7.76161
Chi V 1
4.23472
Chi V 2
3.36636
C Count
10
Kappa 1
11
Kappa 2
6.69421
Kappa 3
7.90123
Mol Log P
2.957900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
49.297
Chi 3 Ch
0
Dipole X
2.03099
Dipole Y
1.62775
Dipole Z
-0.1672
Iac Mean
1.12425
In Ch Ikey
NEHNMFOYXAPHSD-SNVBAGLBSA-N
Is Chiral
0
Ob Score
50.7785154850.779
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
0.505
Chi V 3 C
0.57735
Chi V 3 P
1.71064
Es Sum D O
10.096
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.85292
Jurs Rncg
0.41057
Jurs Rncs
21.8197
Jurs Rpcg
0.95538
Jurs Rpcs
26.0749
Jurs Rpsa
0.14707
Jurs Sasa
361.332
Jurs Tasa
308.187
Jurs Tpsa
53.1445
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
51.1785
Shadow Xz
37.0221
Shadow Yz
22.8089
Shadow Nu
2.7473
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/(R) - (+)-citronellal.mol2
Chi V 3 Ch
0
Dipole Mag
2.60815
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
10.41
Kappa 2 Am
6.14158
Kappa 3 Am
7.30523
Num Hdonors
0
Num Chains
3
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
3.23
Es Sum Dss C
1.364
Es Sum S Ch3
6.321
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.238
Jurs Dpsa 3
33.0789
Jurs Fnsa 1
0.86564
Jurs Fnsa 2
-0.63959
Jurs Fnsa 3
-0.08218
Jurs Fpsa 1
0.13435
Jurs Fpsa 2
0.01684
Jurs Fpsa 3
0.00937
Jurs Pnsa 1
312.785
Jurs Pnsa 2
-231.103
Jurs Pnsa 3
-29.6913
Jurs Ppsa 1
48.5468
Jurs Ppsa 3
3.38766
Jurs Wnsa 1
113.019
Jurs Wnsa 2
-83.5048
Jurs Wnsa 3
-10.7284
Jurs Wpsa 1
17.5415
Jurs Wpsa 3
1.22407
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(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
2.942
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.544
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
3.018
Admet Ext Ppb
-2.21116
Drug Likeness
0.439
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
2
Es Count Dss C
1
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
18
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.97935
Shadow Xyfrac
0.601
Shadow Xzfrac
0.73805
Shadow Yzfrac
0.73587
Strain Energy
1.15
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
370.704
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7392
Shadow Ylength
7.25386
Shadow Zlength
4.27299
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H](CCC=C(C)C)CC=O
Molecular Savol
318.879
Molecule Weight
154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.471658
Admet Solubility
-2.916
Canonical Smiles
CC(CCC=C(C)C)CC=O
Herb Alias Names
(R)-(+)-Citronellal(+)-Citronellal2385-77-5(3R)-3,7-dimethyloct-6-enal(R)-3,7-Dimethyloct-6-enal(3R)-(+)-citronellal(3R)-3,7-Dimethyl-6-octenal6-Octenal, 3,7-dimethyl-, (3R)-(R)-3,7-dimethyl-6-octenal
Minimized Energy
-1.12
Molecular Weight
154.140
Molecular Volume
154.34
Molecular Weight
154.249154.25 g/mol
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.875
Admet Ext Hepatotoxic
-8.61805
Admet Unknown Alog P98
0
Molecular Surface Area
206.75
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
8.61388
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4023
Admet Ext Ppb Applicability#Mdpvalue
0.999494
Molecular Fractional Polar Surface Area
0.082
Admet Ext Hepatotoxic Applicability#Md
8.02867
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010202
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.878538
Quantitative Estimate Of Drug Likeness（Qed）
0.439