ITCMDBv1
IngredientID 35971

Turmerone

C15H22O

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 10Ingredient: 1Target: 7Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35971
Core Entity Id
43172
Source Entity Count
1
Preferred Name
Turmerone
Name En
Pubchem Id
14367555
Smiles Canonical
CC(C)=CC(=O)C[C@H](C)C1CCC(C)CC1
Molecular Formula
C15H22O
Molecular Weight
218.3400
Inchikey
FZPYMZUVXJUAQA-UHFFFAOYSA-N
Inchi
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3
Isomeric Smiles
CC1=CCC(=CC1)C(C)CC(=O)C=C(C)C
Cas Id
56485-42-8
Ob Score
31.4724
Mol Logp
4.2144
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.5100
Polar Surface Area
17.0700
Molecular Volume
208.5400
Alogp
4.3350

Names

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

Name
Turmerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Turmerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Α-Turmerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-turmerone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
α-turmerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-Turmerone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-2-hepten-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-2-hepten-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
56485-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
56485-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C17494
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81132
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2272665
Role
alias
Source
TCMBank
Preferred
No
Name
DB-261321
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-261321
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13377636
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Α-Turmerone姜黄JIANG HUANGCommon Turmeric(S)-Turmerone2-Methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-2-hepten-4-one56485-42-8C17494CHEBI:81132CHEMBL2272665DB-261321ZINC133776368.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
56485-42-8
Herb
HBIN047376
Npass
NPC206846
Tcmid
22107
Tcmsp
MOL000894
Sym Map
SMIT00427
Tcm Id
20837309
Pub Chem
1436755514367556
Tcmbank
TCMBANKIN005454TCMBANKIN047189TCMBANKIN052629
Etcm Ingredient
Turmeroneα-turmerone
Itcmdb Generated
ITX-INGREDIENT-0EC7F6D03249ITX-INGREDIENT-917476BB6191ITX-INGREDIENT-C88494743002

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.202813.25
Jx
2.354222.63275
Jy
2.379422.66009
Bic
0.729180.77939
Cic
0.750.79718
Phi
4.478055.2389
Sic
0.80070.8125
Log D
4.3354.773
Sc 0
16
Sc 1
16
Sc 2
21
Type
Other ingredients
Alog P
4.3354.773
Chi 0
12.1294
Chi 1
7.48607
Chi 2
6.96765
In Ch I
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3
Mol Wt
218.34
Pmi X
39.144341.0453
Cas Id
56485-42-8
Energy
1.7116.01
Sc 3 C
5
Sc 3 P
22
Smiles
C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([C@]([H])(C([H])([H])C(\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=O)C([H])([H])[H])C([H])([H])C1([H])[H]c1([H])c([H])c([C@@](C([H])([H])[H])([H])C([H])([H])C(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c([H])c1C([H])([H])[H]
Zagreb
74
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
4.51317
Chi V 0
10.579511.2532
Chi V 1
5.730666.6643
Chi V 2
4.703855.88936
C Count
15
Kappa 1
14.0625
Kappa 2
6.66666
Kappa 3
5.26446
Mol Log P
4.214400000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.78570.348
Chi 3 Ch
0
Dipole X
-0.21347-2.18497
Dipole Y
-0.99279-2.3483
Dipole Z
-0.01646-0.1913
Iac Mean
1.08721.14098
In Ch Ikey
FZPYMZUVXJUAQA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.4724099831.4724132.97832.9784317932.978432
Suppress
0
Tcm Name
姜黄
Admet Bbb
0.9121.048
Chi V 3 C
0.839021.06305
Chi V 3 P
2.603413.83807
Es Sum D O
11.62711.694
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
41.075445.6625
Jurs Rasa
0.945610.94608
Jurs Rncg
0.321340.32184
Jurs Rncs
7.505917.58665
Jurs Rpcg
0.902610.92272
Jurs Rpcs
5.232136.01728
Jurs Rpsa
0.053910.05438
Jurs Sasa
433.228433.442
Jurs Tasa
409.87
Jurs Tpsa
23.357923.5722
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
68.542669.3176
Shadow Xz
47.553351.258
Shadow Yz
22.099124.0465
Shadow Nu
3.157753.20047
Tcm Name2
JIANG HUANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8703.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/姜黄/structure/Turmerone.mol2
Reference
6, 660, 4415
Chi V 3 Ch
0
Dipole Mag
2.358032.40754
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
12.698413.4749
Kappa 2 Am
5.642376.22064
Kappa 3 Am
4.359014.8685
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
08.402
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
02.493
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.7261.793
Es Sum Dss C
1.2861.431
Es Sum S Ch3
8.0768.571
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.99-384.171
Jurs Dpsa 3
26.40827.1528
Jurs Fnsa 1
0.942010.94316
Jurs Fnsa 2
-0.86393-0.86427
Jurs Fnsa 3
-0.05812-0.05978
Jurs Fpsa 1
0.056830.05798
Jurs Fpsa 2
0.009760.0098
Jurs Fpsa 3
0.002810.00289
Jurs Pnsa 1
408.109408.806
Jurs Pnsa 2
-374.425-374.461
Jurs Pnsa 3
-25.1887-25.8973
Jurs Ppsa 1
24.635725.1187
Jurs Ppsa 3
1.219281.25553
Jurs Wnsa 1
176.804177.194
Jurs Wnsa 2
-162.211-162.307
Jurs Wnsa 3
-10.9178-11.2194
Jurs Wpsa 1
10.678110.8821
Jurs Wpsa 3
0.528480.54393
Num Pi Bonds
0
Tcm Name En
Common TurmericJIANG HUANG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
0.5916.094
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.2942.248
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
4.3354.774
Admet Ext Ppb
3.774613.99571
Drug Likeness
0.51
Es Count Aa Ch
04
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
02
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
2026
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.740782.88549
Shadow Xyfrac
0.652960.6584
Shadow Xzfrac
0.700450.73111
Shadow Yzfrac
0.679390.71527
Strain Energy
1.3414.99
Es Count Ss Ch2
15
Es Count Ss Nh2
0
Es Count Sss Ch
13
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
216.151222.198
Molecular Sasa
437.006453.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.740414.8791
Shadow Ylength
7.062467.13471
Shadow Zlength
4.605684.71194
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC(=CC1)C(C)CC(=O)C=C(C)C
Molecular Savol
379.057386.279
Molecule Weight
218.37222.41
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11414-1.46189
Admet Solubility
-4.732-5.115
Canonical Smiles
CC1=CCC(=CC1)C(C)CC(=O)C=C(C)C
Herb Alias Names
56485-42-8DB-2613212-Methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-2-hepten-4-one
Minimized Energy
0.371.02
Molecular Weight
218.170
Molecular Volume
208.54219.86
Molecular Weight
216.319218.33222.366
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H20OC15H22OC15H26O
Molecular Formula
C15H22O
Num Rotatable Bonds
4
Num Aromatic Bonds
06
Num Aromatic Rings
01
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.439-4.54
Admet Ext Hepatotoxic
-3.58316-4.47666
Admet Unknown Alog P98
0
Molecular Surface Area
265.82274.41
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
0.0950.099
Admet Ext Ppb Applicability#Md
8.01469.34173
Fda Maximum Daily Dose (Fdamdd)
0.8460.912
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
12.08039.70502
Admet Ext Ppb Applicability#Mdpvalue
0.9871080.999986
Molecular Fractional Polar Surface Area
0.0620.064
Admet Ext Hepatotoxic Applicability#Md
11.03148.93447
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0024770.17586
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0056050.490233
Quantitative Estimate Of Drug Likeness（Qed）
0.5100.650