Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5252
- Core Entity Id
- 9026
- Source Entity Count
- 1
- Preferred Name
- Curdione
- Name En
- Pubchem Id
- 10466651
- Smiles Canonical
- C/C1=C\CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- KDPFMRXIVDLQKX-BLJGWETHSA-N
- Inchi
- InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
- Isomeric Smiles
- C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\C
- Cas Id
- 13657-68-6
- Ob Score
- 22.2050
- Mol Logp
- 3.5532
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6520
- Polar Surface Area
- 34.1400
- Molecular Volume
- 221.2300
- Alogp
- 3.3510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,6E,10S)-3-Isopropyl-6,10-Dimethylcyclodec-6-Ene-1,4-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13657-68-6
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Curdione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neocurdione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,6E,10S)-3-Isopropyl-6,10-Dimethylcyclodec-6-Ene-1,4-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,6E,10S)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,6e,10s)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,6e,10s)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13657-68-6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13657-68-6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13657-68-6
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13657-68-6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Curdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neocurdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neocurdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neocurdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neocurdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neocurdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
郁金;平莪术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aromatic Turmeric;Zedoary Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6E,10S)-3-ISOPROPYL-6,10-DIMETHYLCYCLODEC-6-ENE-1,4-DIONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,6E,10S)-3-ISOPROPYL-6,10-DIMETHYLCYCLODEC-6-ENE-1,4-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6E,10S)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6E,10S)-6,10-dimethyl-3-propan-2-yl-cyclodec-6-ene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6E,10S)-6,10alpha-Dimethyl-3-isopropyl-6-cyclodecene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6E,10S)-6,10alpha-Dimethyl-3-isopropyl-6-cyclodecene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,6E,10S)-6,10alpha-Dimethyl-3-isopropyl-6-cyclodecene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6E,10S)-6,10alpha-Dimethyl-3-isopropyl-6-cyclodecene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,10S,E)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,10S,E)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6E,10S)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6E,10S)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6E)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6E)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
108944-67-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
108944-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
108944-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
108944-67-8
Role
alias
Source
TCMBank
Preferred
No
Name
13657-68-6
Role
alias
Source
TCMBank
Preferred
No
Name
13657-68-6
Role
alias
Source
HERB_v2
Preferred
No
Name
13657-68-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
13657-68-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyl-6,10-dimethyl-6-cyclodecene-1,4-dione #
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Isopropyl-6,10-dimethyl-6-cyclodecene-1,4-dione #
Role
alias
Source
TCMBank
Preferred
No
Name
6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
657C686
Role
alias
Source
TCMBank
Preferred
No
Name
657C686
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSU0Y
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSU0Y
Role
alias
Source
TCMBank
Preferred
No
Name
AK608306
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK608306
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573581
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573581
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00943803
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00943803
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81131
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81131
Role
alias
Source
HERB_v2
Preferred
No
Name
Curdione
Role
alias
Source
HERB_v2
Preferred
No
Name
Curdione
Role
alias
Source
SymMap_v2
Preferred
No
Name
Curdione
Role
alias
Source
TCMBank
Preferred
No
Name
Curdione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-
Role
alias
Source
TCMBank
Preferred
No
Name
DA-76083
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-76083
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacr-1(10)-ene-5,8-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
Germacr-1(10)-ene-5,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacr-1(10)-ene-5,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacr-1(10)-ene-5,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
KDPFMRXIVDLQKX-IZZDOVSWSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
KDPFMRXIVDLQKX-IZZDOVSWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD28977990
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD28977990
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-023-220-735
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-023-220-735
Role
alias
Source
SymMap_v2
Preferred
No
Name
Neocurdione
Role
alias
Source
TCMBank
Preferred
No
Name
Neocurdione
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q-100139
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q-100139
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3297349
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3297349
Role
alias
Source
HERB_v2
Preferred
No
Name
X1116
Role
alias
Source
SymMap_v2
Preferred
No
Name
X1116
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100037270
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC100037270
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,6E,10S)-3-Isopropyl-6,10-Dimethylcyclodec-6-Ene-1,4-Dione13657-68-6Neocurdione郁金;平莪术YU JINAromatic Turmeric;Zedoary Turmeric(3R,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione(3R,6E,10S)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-quinone(3R,6E,10S)-6,10-dimethyl-3-propan-2-yl-cyclodec-6-ene-1,4-dione(3R,6E,10S)-6,10alpha-Dimethyl-3-isopropyl-6-cyclodecene-1,4-dione(3R,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione(3S,10S,E)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione(3S,6E,10S)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-dione(3S,6E,10S)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-quinone(3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione(6E)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione108944-67-83-Isopropyl-6,10-dimethyl-6-cyclodecene-1,4-dione #6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))- (9CI)657C686AC1NSU0YAK608306AKOS030573581BG00943803CHEBI:81131Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-DA-76083Germacr-1(10)-ene-5,8-dioneKDPFMRXIVDLQKX-IZZDOVSWSA-NMFCD28977990MolPort-023-220-735Q-100139SCHEMBL3297349X1116ZINC100037270
Cross References
Trusted external identifiers retained for this final record.
Cas
13657-68-6
Herb
HBIN001080HBIN009557HBIN021993HBIN036608
Npass
NPC196212
Tcmid
153714399
Tcmsp
MOL000896MOL000957MOL004255MOL004287
Sym Map
SMIT00200SMIT00201SMIT03398SMIT03446
Tcm Id
1575319297198492226323765356
Pub Chem
104666511316751791410607216687424836956518796531621653628286441391
Tcmbank
TCMBANKIN009244TCMBANKIN011772TCMBANKIN032031TCMBANKIN041051TCMBANKIN055550
Etcm Ingredient
CurdioneNeocurdione
Itcmdb Generated
ITX-INGREDIENT-38D0B42A2F37ITX-INGREDIENT-5B580E9DCDA0ITX-INGREDIENT-74B4DE318734
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
2.85647
Jy
2.91287
Bic
0.79937
Cic
0.63264
Phi
5.10124
Sic
0.84522
Log D
3.351
Sc 0
17
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
3.351
Chi 0
12.9996
Chi 1
7.91359
Chi 2
7.3472
In Ch I
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13+/m0/s1InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+/m0/s1
Mol Wt
236.355
Pmi X
124.258144.724
Cas Id
13657-68-6
Energy
13.7125.04
Sc 3 C
6
Sc 3 P
26
Smiles
C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
Zagreb
80
37 Flag
37
Chi 3 C
1.46519
Chi 3 P
5.3331
Chi V 0
11.4543
Chi V 1
6.62506
Chi V 2
5.69291
C Count
15
Kappa 1
15.0588
Kappa 2
6.80529
Kappa 3
4.63905
Mol Log P
3.553200000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.99
Chi 3 Ch
0
Dipole X
-0.0946-0.13856
Dipole Y
-0.438650.49123
Dipole Z
0.460652.01525
Iac Mean
1.19554
In Ch Ikey
KDPFMRXIVDLQKX-BLJGWETHSA-NKDPFMRXIVDLQKX-NHFJXKHHSA-NKDPFMRXIVDLQKX-QWHCGFSZSA-N
Is Chiral
0
Ob Score
22.20522.2054715422.20547236.6488236.6488203436.64938.94338.94305338.943053397.0008057.0008053067.001
Suppress
0
Tcm Name
郁金;平莪术
Admet Bbb
0.334
Chi V 3 C
1.02609
Chi V 3 P
3.73459
Es Sum D O
24.144
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
2
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.858090.87224
Jurs Rncg
0.27516
Jurs Rncs
8.373248.43221
Jurs Rpcg
0.38729
Jurs Rpcs
0.65480.93542
Jurs Rpsa
0.127750.1419
Jurs Sasa
405.936413.76
Jurs Tasa
354.077355.044
Jurs Tpsa
51.858758.7161
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
61.766666.0901
Shadow Xz
38.758343.8306
Shadow Yz
38.43138.5913
Shadow Nu
1.886351.94707
Tcm Name2
YU JIN
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1782.mol2/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/neocurdione.mol2
Reference
4, 5, 6, 6614150
Chi V 3 Ch
0
Dipole Mag
0.651012.07641
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
14.1422
Kappa 2 Am
6.13208
Kappa 3 Am
4.10167
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
2.115
Es Sum Dss C
1.642
Es Sum S Ch3
8.064
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-285.656-305.073
Jurs Dpsa 3
33.377235.5527
Jurs Fnsa 1
0.851840.86865
Jurs Fnsa 2
-0.92672-0.94501
Jurs Fnsa 3
-0.07802-0.08215
Jurs Fpsa 1
0.131340.14815
Jurs Fpsa 2
0.047540.05362
Jurs Fpsa 3
0.003770.00421
Jurs Pnsa 1
345.796359.416
Jurs Pnsa 2
-376.187-391.004
Jurs Pnsa 3
-31.6671-33.989
Jurs Ppsa 1
54.343460.14
Jurs Ppsa 3
1.563711.71011
Jurs Wnsa 1
140.371148.712
Jurs Wnsa 2
-152.708-161.782
Jurs Wnsa 3
-12.8548-14.0633
Jurs Wpsa 1
22.485124.413
Jurs Wpsa 3
0.6470.69419
Num Pi Bonds
0
Tcm Name En
Aromatic Turmeric;Zedoary Turmeric
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
2.78
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.252
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.351
Admet Ext Ppb
1.29663
Drug Likeness
0.652
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
1
Es Count Dss C
3
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
24
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
1.836951.88433
Shadow Xyfrac
0.590530.6573
Shadow Xzfrac
0.716610.72714
Shadow Yzfrac
0.695050.71839
Strain Energy
15.065.56
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
454.169
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.91289.84521
Shadow Ylength
10.21279.5846
Shadow Zlength
5.414015.60473
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\CC[C@H]1CC/C=C(\CC(=O)[C@H](CC1=O)C(C)C)/CC[C@H]1CCC=C(CC(=O)[C@H](CC1=O)C(C)C)C
Molecular Savol
389.766
Molecule Weight
236.39
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.587177
Admet Solubility
-4.297
Canonical Smiles
CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
Herb Alias Names
CurdioneGermacr-1(10)-ene-5,8-dione(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione(3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione(3S,10S,E)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dioneMFCD28977990Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-SCHEMBL3297349CHEBI:81131
Minimized Energy
8.159.98
Molecular Weight
236.180
Molecular Volume
221.23223.29
Molecular Weight
236.35236.35 g/mol
Molecule Formula
C15H24O2
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.584
Admet Ext Hepatotoxic
-7.66096
Admet Unknown Alog P98
0
Molecular Surface Area
282.03
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.154
Admet Ext Ppb Applicability#Md
8.35859
Fda Maximum Daily Dose (Fdamdd)
0.250
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.56495
Admet Ext Ppb Applicability#Mdpvalue
0.999878
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
9.65025
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.210338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.179271
Quantitative Estimate Of Drug Likeness（Qed）
0.601