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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10348
- Core Entity Id
- 14663
- Source Entity Count
- 1
- Preferred Name
- Alpha-iron(cis)
- Name En
- Pubchem Id
- 11009095
- Smiles Canonical
- CC1CC=C(C(C1(C)C)C=CC(=O)C)C
- Molecular Formula
- C14H22O
- Molecular Weight
- 206.3290
- Inchikey
- JZQOJFLIJNRDHK-CMDGGOBGSA-N
- Inchi
- InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+
- Isomeric Smiles
- CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7601
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4960
- Polar Surface Area
- 17.0700
- Molecular Volume
- 204.7700
- Alogp
- 3.4120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-iron(cis)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-iron(cis)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-iron(trans)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-iron(trans)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Iron (trans)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Iron(cis)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Iron(cis)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-α-irone;alpha-iron(cis);alpha-iron(trans);cis-α-irone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸢尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Viola sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI OU YUAN WEI ; Viola sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-cis-alpha-Irone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cis-alpha-Irone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
472-46-8
Role
alias
Source
HERB_v2
Preferred
No
Name
472-46-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-alpha-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-alpha-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
79-69-6
Role
alias
Source
HERB_v2
Preferred
No
Name
79-69-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
89888-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
89888-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8F80723Z06
Role
alias
Source
itcmdb_public
Preferred
No
Name
8F80723Z06
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-cis-alpha-Irone [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-cis-alpha-Irone [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
H1S72UQN7X
Role
alias
Source
itcmdb_public
Preferred
No
Name
H1S72UQN7X
Role
alias
Source
HERB_v2
Preferred
No
Name
Irone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl alpha-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl alpha-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Iron
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Iron
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Irone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Irone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Irone, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Irone, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-iron(trans)alpha-Iron (trans)trans-α-irone;alpha-iron(cis);alpha-iron(trans);cis-α-irone鸢尾草Viola spXI OU YUAN WEI ; Viola spOrris(+/-)-cis-alpha-Irone(-)-cis-alpha-Irone3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one472-46-86-Methyl ionone6-Methyl-alpha-ionone79-69-689888-03-98F80723Z06DL-cis-alpha-Irone [MI]H1S72UQN7XIroneMethyl alpha-iononealpha-Ironalpha-Ironealpha-Irone, cis-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015566HBIN015567HBIN020808
Npass
NPC5626
Tcmid
111803132231323
Pub Chem
110090955371002
Tcmbank
TCMBANKIN056195TCMBANKIN056196TCMBANKIN060407
Etcm Ingredient
alpha-Iron(cis)
Itcmdb Generated
ITX-INGREDIENT-21EAFC36B72BITX-INGREDIENT-2FA5C2526055ITX-INGREDIENT-7297390C74C8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.94487
Jy
2.96957
Bic
0.80902
Cic
0.53333
Phi
3.53558
Sic
0.86348
Log D
3.412
Sc 0
15
Sc 1
15
Sc 2
22
Alog P
3.412
Chi 0
11.6378
Chi 1
6.85307
Chi 2
6.85473
In Ch I
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13+/m0/s1
Mol Wt
206.329
Pmi X
62.363963.4749
Energy
23.166.62
Sc 3 C
8
Sc 3 P
26
Smiles
CC1CC=C(C(C1(C)C)C=CC(=O)C)C[C@@]1(C([H])([H])[H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(\C([H])=C([H])\C(C([H])([H])[H])=O)C(C([H])([H])[H])=C([H])C1([H])[H][C@@]1([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(\C([H])=C([H])\C(C([H])([H])[H])=O)C(C([H])([H])[H])=C([H])C1([H])[H]
Zagreb
74
Chi 3 C
1.8766
Chi 3 P
5.0227
Chi V 0
10.5021
Chi V 1
5.70801
Chi V 2
5.35369
Kappa 1
13.0667
Kappa 2
4.88842
Kappa 3
2.98224
Mol Log P
3.760100000000003
Sc 3 Ch
0
Alog P Mr
66.712
Chi 3 Ch
0
Dipole X
-2.99281-3.11221
Dipole Y
-2.13425-2.27131
Dipole Z
-0.28643-0.41515
Iac Mean
1.11727
In Ch Ikey
JZQOJFLIJNRDHK-CMDGGOBGSA-NJZQOJFLIJNRDHK-MDQMCFMNSA-N
Is Chiral
0
Tcm Name
鸢尾草
Admet Bbb
0.627
Chi V 3 C
1.48265
Chi V 3 P
3.879
Es Sum D O
10.979
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
1
Hbd Count
0
Iac Total
41.3393
Jurs Rasa
0.891610.89427
Jurs Rncg
0.34372
Jurs Rncs
14.584114.8051
Jurs Rpcg
0.97917
Jurs Rpcs
7.09497.80439
Jurs Rpsa
0.105720.10838
Jurs Sasa
397.392401.338
Jurs Tasa
354.319358.908
Jurs Tpsa
42.429943.0727
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
58.674760.812
Shadow Xz
43.392844.499
Shadow Yz
30.569332.0557
Shadow Nu
2.04292.11462
Tcm Name2
Viola spXI OU YUAN WEI ; Viola sp
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/4312.mol2/TCM_database/2003_3d_all/4313.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.779953.78455
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
12.2207
Kappa 2 Am
4.33967
Kappa 3 Am
2.58463
Num Hdonors
0
Num Chains
6
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
6.093
Es Sum Dss C
1.534
Es Sum S Ch3
10.654
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-369.375-377.668
Jurs Dpsa 3
28.635228.8805
Jurs Fnsa 1
0.964740.97051
Jurs Fnsa 2
-0.82844-0.83339
Jurs Fnsa 3
-0.06892-0.06924
Jurs Fpsa 1
0.029480.03525
Jurs Fpsa 2
0.004570.00546
Jurs Fpsa 3
0.002820.00304
Jurs Pnsa 1
383.383389.503
Jurs Pnsa 2
-329.215-334.47
Jurs Pnsa 3
-27.5132-27.6578
Jurs Ppsa 1
11.834814.0085
Jurs Ppsa 3
1.121981.22264
Jurs Wnsa 1
152.353156.322
Jurs Wnsa 2
-130.827-134.235
Jurs Wnsa 3
-10.9335-11.1001
Jurs Wpsa 1
4.749745.56686
Jurs Wpsa 3
0.445860.49069
Num Pi Bonds
0
Tcm Name En
Orris
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
1.156
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.076
Es Sum Sss Nh
0
Es Sum Ssss C
0.254
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.412
Admet Ext Ppb
-0.39844
Drug Likeness
0.496
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
5
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
6
Organic Count
15
Rad Of Gyration
2.038152.04391
Shadow Xyfrac
0.604760.61598
Shadow Xzfrac
0.62950.64022
Shadow Yzfrac
0.642850.6875
Strain Energy
1.9817.04
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
206.167
Molecular Sasa
410.396
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.971812.0171
Shadow Ylength
7.926518.39936
Shadow Zlength
5.66145.88234
Admet Bbb Level
1
Isomeric Smiles
CC1CC=C(C(C1(C)C)/C=C/C(=O)C)CC[C@H]1CC=C([C@H](C1(C)C)/C=C/C(=O)C)C
Molecular Savol
352.922
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.06028
Admet Solubility
-4.183
Canonical Smiles
CC1CC=C(C(C1(C)C)C=CC(=O)C)C
Herb Alias Names
alpha-IroneIroneMethyl alpha-ionone79-69-66-Methyl-alpha-iononealpha-Iron4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one6-Methyl ionone4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one
Minimized Energy
4.646.12
Molecular Weight
206.170
Molecular Volume
204.77
Molecular Weight
206.324
Num Macro Chains
0
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.205
Admet Ext Hepatotoxic
-5.07359
Admet Unknown Alog P98
0
Molecular Surface Area
264.81
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
0
Molecular Fractional Polar Sasa
0.105
Admet Ext Ppb Applicability#Md
8.52201
Fda Maximum Daily Dose (Fdamdd)
0.878
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0274
Admet Ext Ppb Applicability#Mdpvalue
0.999691
Molecular Fractional Polar Surface Area
0.064
Admet Ext Hepatotoxic Applicability#Md
8.71616
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021035
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.601145
Quantitative Estimate Of Drug Likeness（Qed）
0.626