Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 3Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10373
- Core Entity Id
- 14691
- Source Entity Count
- 1
- Preferred Name
- Alpha-ionone
- Name En
- Pubchem Id
- 5282108
- Smiles Canonical
- CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C
- Molecular Formula
- C13H20O
- Molecular Weight
- 192.3020
- Inchikey
- UZFLPKAIBPNNCA-BQYQJAHWSA-N
- Inchi
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
- Isomeric Smiles
- CC1=CCCC(C1/C=C/C(=O)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5141
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4830
- Polar Surface Area
- 17.0700
- Molecular Volume
- 184.1900
- Alogp
- 3.1600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Ionone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-ionone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-ionone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Ionone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Ionone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
木香;杏仁;枸杞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG;XING REN;GOU QI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common AuckIandia (Costustoot);Apricot Seed;Chinese WoIfberry Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-alpha-Ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-alpha-Ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
127-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
127-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ionone, alpha-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ionone, alpha-
Role
alias
Source
HERB_v2
Preferred
No
Name
Iraldeine
Role
alias
Source
HERB_v2
Preferred
No
Name
Iraldeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ionon
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ionon
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木香;杏仁;枸杞子MU XIANG;XING REN;GOU QI ZICommon AuckIandia (Costustoot);Apricot Seed;Chinese WoIfberry Fruit(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one(E)-alpha-Ionone127-41-33-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-oneIonone, alpha-Iraldeinea-iononealpha-Ionon
Cross References
Trusted external identifiers retained for this final record.
Hit
C0760
Herb
HBIN015564
Npass
NPC14002
Tcmid
111192448040937
Sym Map
SMIT15959SMIT18625
Tcm Id
6906
Pub Chem
5282108
Tcmbank
TCMBANKIN051327
Etcm Ingredient
alpha-Ionone
Itcmdb Generated
ITX-INGREDIENT-9FC18CF487F0ITX-INGREDIENT-C2B130B0405C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
2.8426
Jy
2.86871
Bic
0.79167
Cic
0.57142
Phi
3.30283
Sic
0.84991
Log D
3.16
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
3.16
Chi 0
10.7676
Chi 1
6.43235
Chi 2
6.43578
In Ch I
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
Mol Wt
192.302
Pmi X
57.1406
Energy
6.07
Sc 3 C
7
Sc 3 P
22
Smiles
C1([H])=C(C([H])([H])[H])[C@]([H])(\C([H])=C([H])\C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
68
Chi 3 C
1.81227
Chi 3 P
4.22625
Chi V 0
9.63186
Chi V 1
5.28729
Chi V 2
4.92283
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
3.27272
Mol Log P
3.514100000000003
Sc 3 Ch
0
Version
v1
Alog P Mr
62.163
Chi 3 Ch
0
Dipole X
-2.64155
Dipole Y
-2.08904
Dipole Z
0.1982
Iac Mean
1.13027
In Ch Ikey
UZFLPKAIBPNNCA-BQYQJAHWSA-N
Is Chiral
0
Suppress
0
Tcm Name
木香;杏仁;枸杞子
Admet Bbb
0.549
Chi V 3 C
1.41832
Chi V 3 P
3.11085
Es Sum D O
10.897
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
38.4295
Jurs Rasa
0.89049
Jurs Rncg
0.36349
Jurs Rncs
15.1895
Jurs Rpcg
0.98078
Jurs Rpcs
8.0541
Jurs Rpsa
0.1095
Jurs Sasa
381.614
Jurs Tasa
339.827
Jurs Tpsa
41.787
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.5816
Shadow Xz
39.0418
Shadow Yz
31.0202
Shadow Nu
2.00925
Tcm Name2
MU XIANG;XING REN;GOU QI ZI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/4297.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
3.37359
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
11.226
Kappa 2 Am
4.11896
Kappa 3 Am
2.82094
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
6.058
Es Sum Dss C
1.539
Es Sum S Ch3
8.318
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.767
Jurs Dpsa 3
27.1974
Jurs Fnsa 1
0.95696
Jurs Fnsa 2
-0.77705
Jurs Fnsa 3
-0.06794
Jurs Fpsa 1
0.04303
Jurs Fpsa 2
0.00666
Jurs Fpsa 3
0.00333
Jurs Pnsa 1
365.191
Jurs Pnsa 2
-296.532
Jurs Pnsa 3
-25.9261
Jurs Ppsa 1
16.4238
Jurs Ppsa 3
1.27126
Jurs Wnsa 1
139.362
Jurs Wnsa 2
-113.161
Jurs Wnsa 3
-9.89378
Jurs Wpsa 1
6.26755
Jurs Wpsa 3
0.48513
Num Pi Bonds
0
Tcm Name En
Common AuckIandia (Costustoot);Apricot Seed;Chinese WoIfberry Fruit
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
2.375
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.43
Es Sum Sss Nh
0
Es Sum Ssss C
0.296
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.16
Admet Ext Ppb
-0.802368
Drug Likeness
0.483
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
3
Es Count Dss C
2
Es Count S Ch3
4
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
20
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.03556
Shadow Xyfrac
0.58887
Shadow Xzfrac
0.62691
Shadow Yzfrac
0.64867
Strain Energy
1.75
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
192.151
Molecular Sasa
395.309
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1861
Shadow Ylength
8.58966
Shadow Zlength
5.56728
Admet Bbb Level
1
Isomeric Smiles
CC1=CCCC(C1/C=C/C(=O)C)(C)C
Molecular Savol
340.873
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.38172
Admet Solubility
-3.856
Canonical Smiles
CC1=CCCC(C1C=CC(=O)C)(C)C
Herb Alias Names
127-41-3(E)-alpha-IononeIraldeine4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-a-iononealpha-Ionon(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-oneIonone, alpha-
Minimized Energy
4.32
Molecular Weight
192.150
Molecular Volume
184.19
Molecular Weight
192.297
Num Macro Chains
0
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.965
Admet Ext Hepatotoxic
-6.16144
Admet Unknown Alog P98
0
Molecular Surface Area
246.19
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
0.11
Admet Ext Ppb Applicability#Md
8.70364
Fda Maximum Daily Dose (Fdamdd)
0.638
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0883
Admet Ext Ppb Applicability#Mdpvalue
0.999196
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
8.48963
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01876
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.709517
Quantitative Estimate Of Drug Likeness（Qed）
0.610