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Herb: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15616
- Core Entity Id
- 20525
- Source Entity Count
- 1
- Preferred Name
- Curcumenone
- Name En
- Pubchem Id
- 153845
- Smiles Canonical
- CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- HUZJLWLCLJEXEL-NFAWXSAZSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1
- Isomeric Smiles
- CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)C)C
- Cas Id
- 100347-96-4
- Ob Score
- 34.1740
- Mol Logp
- 3.3072
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7020
- Polar Surface Area
- 34.1400
- Molecular Volume
- 220.2000
- Alogp
- 2.5090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,6R,7R)-4-Isopropylidene-1-Methyl-7-(3-Oxobutyl)Norcaran-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Curcumenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,6R,7R)-4-Isopropylidene-1-Methyl-7-(3-Oxobutyl)Norcaran-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,6R,7R)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,6r,7r)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,6r,7r)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curcumenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curcumenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curcumenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
curcumenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
curcumenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,6R,7R)-4-isopropylidene-1-methyl-7-(3-oxobutyl)-3-norcaranone
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,6R,7R)-4-isopropylidene-7-(3-ketobutyl)-1-methyl-norcaran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,6beta)-1beta-Methyl-4-(1-methylethylidene)-7beta-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6beta)-1beta-Methyl-4-(1-methylethylidene)-7beta-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
100347-96-4
Role
alias
Source
TCMBank
Preferred
No
Name
100347-96-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
100347-96-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760356
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760356
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81130
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81130
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4643848
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4643848
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curcumenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Curcumenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30905433
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30905433
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7460
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7460
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3300327
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3300327
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,6R,7R)-4-Isopropylidene-1-Methyl-7-(3-Oxobutyl)Norcaran-3-One(1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one(1S,6R,7R)-4-isopropylidene-1-methyl-7-(3-oxobutyl)-3-norcaranone(1S,6R,7R)-4-isopropylidene-7-(3-ketobutyl)-1-methyl-norcaran-3-one(1S,6beta)-1beta-Methyl-4-(1-methylethylidene)-7beta-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one100347-96-4AKOS040760356Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-CHEBI:81130CHEMBL4643848DTXSID30905433FS-7460SCHEMBL3300327
Cross References
Trusted external identifiers retained for this final record.
Cas
100347-96-4
Herb
HBIN003314HBIN021983
Npass
NPC198685NPC29154
Tcmid
4396
Tcmsp
MOL000898
Sym Map
SMIT03400SMIT23196
Tcm Id
5363
Pub Chem
15384542608155
Tcmbank
TCMBANKIN018644TCMBANKIN041117
Etcm Ingredient
curcumenone
Itcmdb Generated
ITX-INGREDIENT-2A12FCABC4CBITX-INGREDIENT-3963EED4C628
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.04291
Jy
2.07395
Bic
0.76988
Cic
0.70588
Phi
3.00589
Sic
0.8273
Log D
2.509
Sc 0
17
Sc 1
18
Sc 2
28
Type
Other ingredients
Alog P
2.509
Chi 0
12.7925
Chi 1
7.85889
Chi 2
8.01498
In Ch I
InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1
Mol Wt
234.3389999999999
Pmi X
54.6346
Cas Id
100347-96-4
Energy
69.38
Sc 3 C
10
Sc 3 P
35
Smiles
CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
Zagreb
92
37 Flag
37
Chi 3 C
2.04183
Chi 3 P
5.83415
Chi V 0
11.2996
Chi V 1
6.54964
Chi V 2
6.24212
C Count
15
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.55999
Mol Log P
3.307200000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2v2
Alog P Mr
68.717
Chi 3 Ch
0.16666
Dipole X
1.53181
Dipole Y
-1.48514
Dipole Z
-0.96988
Iac Mean
1.21589
In Ch Ikey
HUZJLWLCLJEXEL-NFAWXSAZSA-N
Is Chiral
0
Ob Score
34.17434.17432934.17432931
Suppress
0
Admet Bbb
0.074
Chi V 3 C
1.48336
Chi V 3 P
4.61707
Es Sum D O
23.083
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.82387
Jurs Rncg
0.31167
Jurs Rncs
12.8237
Jurs Rpcg
0.51129
Jurs Rpcs
2.71678
Jurs Rpsa
0.17612
Jurs Sasa
436.805
Jurs Tasa
359.874
Jurs Tpsa
76.9309
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.6204
Shadow Xz
51.0551
Shadow Yz
27.9269
Shadow Nu
2.58918
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/curcumenone.mol2
Reference
4150
Chi V 3 Ch
0.16666
Dipole Mag
2.34366
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
12.5347
Kappa 2 Am
4.0767
Kappa 3 Am
2.22135
Num Hdonors
0
Num Chains
6
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dss C
2.84
Es Sum S Ch3
7.939
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-313.144
Jurs Dpsa 3
35.5978
Jurs Fnsa 1
0.85844
Jurs Fnsa 2
-0.82627
Jurs Fnsa 3
-0.07607
Jurs Fpsa 1
0.14155
Jurs Fpsa 2
0.04398
Jurs Fpsa 3
0.00543
Jurs Pnsa 1
374.974
Jurs Pnsa 2
-360.918
Jurs Pnsa 3
-33.2246
Jurs Ppsa 1
61.8307
Jurs Ppsa 3
2.37318
Jurs Wnsa 1
163.791
Jurs Wnsa 2
-157.651
Jurs Wnsa 3
-14.5127
Jurs Wpsa 1
27.008
Jurs Wpsa 3
1.03661
Num Pi Bonds
0
Admet Psa 2 D
34.601
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
3.287
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.232
Es Sum Sss Nh
0
Es Sum Ssss C
0.199
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.509
Admet Ext Ppb
0.730953
Drug Likeness
0.702
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
0
Es Count Dss C
4
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
8
Organic Count
17
Rad Of Gyration
2.32115
Shadow Xyfrac
0.61788
Shadow Xzfrac
0.63454
Shadow Yzfrac
0.66071
Strain Energy
6.45
Es Count Ss Ch2
4
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
234.162
Molecular Sasa
420.588
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4335
Shadow Ylength
7.5823
Shadow Zlength
5.57452
Admet Bbb Level
1
Isomeric Smiles
CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)C)C
Molecular Savol
360.973
Molecule Weight
234.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.24257
Admet Solubility
-3.619
Canonical Smiles
CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
Herb Alias Names
Curcumenone100347-96-4(1S,6beta)-1beta-Methyl-4-(1-methylethylidene)-7beta-(3-oxobutyl)bicyclo[4.1.0]heptan-3-oneBicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-SCHEMBL3300327CHEMBL4643848CHEBI:81130DTXSID30905433AKOS040760356FS-7460
Minimized Energy
62.93
Molecular Weight
234.160
Molecular Volume
220.2
Molecular Weight
234.33
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.223
Admet Ext Hepatotoxic
-3.79086
Admet Unknown Alog P98
0
Molecular Surface Area
271.14
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
8.15845
Fda Maximum Daily Dose (Fdamdd)
0.444
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.62849
Admet Ext Ppb Applicability#Mdpvalue
0.999964
Molecular Fractional Polar Surface Area
0.125
Admet Ext Hepatotoxic Applicability#Md
10.7104
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.535645
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014941
Quantitative Estimate Of Drug Likeness（Qed）
0.702