ITCMDBv1
IngredientID 606

24268-41-5

C15H18O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
606
Core Entity Id
3867
Source Entity Count
1
Preferred Name
24268-41-5
Name En
Pubchem Id
123132302
Smiles Canonical
C/C1=C/C(=O)c2c(C)coc2C/C(C)=C/CC1
Molecular Formula
C15H18O2
Molecular Weight
230.3070
Inchikey
XVOHELPNOXGRBQ-LXQMTTSMSA-N
Inchi
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6+
Isomeric Smiles
C/C/1=C/C(=O)C2=C(C/C(=C\CC1)/C)OC=C2C
Cas Id
24268-41-5
Ob Score
41.9980
Mol Logp
3.9996
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6300
Polar Surface Area
30.2100
Molecular Volume
205.1100
Alogp
4.0610

Names

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

Name
24268-41-5
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Furanodienone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5E,9E)-3,6,10-Trimethyl-8,11-Dihydro-7H-Cyclodeca[B]Furan-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5e,9e)-3,6,10-trimethyl-8,11-dihydro-7h-cyclodeca[b]furan-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5e,9e)-3,6,10-trimethyl-8,11-dihydro-7h-cyclodeca[b]furan-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24268-41-5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24268-41-5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24268-41-5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furanodienone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furanodienone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furanodienone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Furanodienone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Furanodienone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
平莪术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING E SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zedoary Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5E,9E)-3,6,10-trimethyl-8,11-dihydrocyclodeca[b]furan-4(7H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E,9E)-3,6,10-trimethyl-8,11-dihydrocyclodeca[b]furan-4(7H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5Z,9Z)-3,6,10-Trimethyl-7,8-dihydrocyclodeca[b]furan-4(11H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5Z,9Z)-3,6,10-Trimethyl-7,8-dihydrocyclodeca[b]furan-4(11H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24268-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
24268-41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
88010-63-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
88010-63-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509404
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509404
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCLODECA(B)FURAN-4(7H)-ONE, 8,11-DIHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (5E,9E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (Z,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (Z,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DH78SKJ88K
Role
alias
Source
itcmdb_public
Preferred
No
Name
DH78SKJ88K
Role
alias
Source
HERB_v2
Preferred
No
Name
Furanodienon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furanodienon
Role
alias
Source
HERB_v2
Preferred
No
Name
Furanodienone
Role
alias
Source
HERB_v2
Preferred
No
Name
Furanodienone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7,11-tetraen-6-one, 8,12-epoxy-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacra-1(10),4,7,11-tetraen-6-one, 8,12-epoxy-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DH78SKJ88K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DH78SKJ88K
Role
alias
Source
itcmdb_public
Preferred
No
Name
furanodienone
Role
alias
Source
TCMBank
Preferred
No
Name
furanogermacra-1(10)Z,4Z-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
furanogermacra-1(10)Z,4Z-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Furanodienone(5E,9E)-3,6,10-Trimethyl-8,11-Dihydro-7H-Cyclodeca[B]Furan-4-One平莪术PING E SHUZedoary Turmeric(5E,9E)-3,6,10-trimethyl-8,11-dihydrocyclodeca[b]furan-4(7H)-one(5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one(5Z,9Z)-3,6,10-Trimethyl-7,8-dihydrocyclodeca[b]furan-4(11H)-one(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one88010-63-3CHEMBL509404CYCLODECA(B)FURAN-4(7H)-ONE, 8,11-DIHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (5E,9E)-Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (E,E)-Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (Z,Z)-DH78SKJ88KFuranodienonGermacra-1(10),4,7,11-tetraen-6-one, 8,12-epoxy-, (E,E)-UNII-DH78SKJ88Kfuranogermacra-1(10)Z,4Z-dien-6-one

Cross References

Trusted external identifiers retained for this final record.

Cas
24268-41-5
Herb
HBIN004200HBIN011521HBIN026857
Tcmid
36021423168014
Tcmsp
MOL001153MOL001172MOL004278
Sym Map
SMIT03621SMIT03632SMIT06224
Tcm Id
20050
Pub Chem
12313230213559418153274529179413531742564423746506548
Tcmbank
TCMBANKIN036878
Etcm Ingredient
(5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-oneFuranodienone
Itcmdb Generated
ITX-INGREDIENT-5C16953262C0ITX-INGREDIENT-FA114FC1B0CA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57246
Jx
2.44264
Jy
2.51179
Bic
0.78436
Cic
0.51499
Phi
3.31931
Sic
0.874
Log D
4.061
Sc 0
17
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
4.061
Chi 0
12.4138
Chi 1
8.07538
Chi 2
7.48199
In Ch I
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6+InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6-
Mol Wt
230.307
Pmi X
123.864
Cas Id
24268-41-5
Energy
53.87
Sc 3 C
6
Sc 3 P
31
Smiles
C1([H])([H])\C(\C([H])([H])[H])=C([H])/C(=O)c2c(oc([H])c2C([H])([H])[H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H]
Zagreb
86
Chi 3 C
1.32653
Chi 3 P
5.72437
Chi V 0
10.6699
Chi V 1
6.01755
Chi V 2
4.83776
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
3.26326
Mol Log P
3.999620000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.96
Chi 3 Ch
0
Dipole X
-1.08795
Dipole Y
-1.90507
Dipole Z
-0.64557
Iac Mean
1.25322
In Ch Ikey
XVOHELPNOXGRBQ-LXQMTTSMSA-NXVOHELPNOXGRBQ-NXAIOARDSA-N
Is Chiral
0
Ob Score
41.99841.9981344944.66844.6683592250.53750.53706350.53706312
Suppress
0
Tcm Name
平莪术
Admet Bbb
0.629
Chi V 3 C
0.74618
Chi V 3 P
3.1459
Es Sum D O
12.166
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
43.8629
Jurs Rasa
0.8779
Jurs Rncg
0.30649
Jurs Rncs
3.80936
Jurs Rpcg
0.49351
Jurs Rpcs
2.14553
Jurs Rpsa
0.12209
Jurs Sasa
393.142
Jurs Tasa
345.141
Jurs Tpsa
48.0015
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.9722
Shadow Xz
38.2595
Shadow Yz
35.6219
Shadow Nu
1.83917
Tcm Name2
PING E SHU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3175.mol2
Reference
6, 660, 4150
Chi V 3 Ch
0
Dipole Mag
2.28684
Es Sum Aa N
0
Es Sum Aa O
5.503
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
11.9021
Kappa 2 Am
4.74104
Kappa 3 Am
2.57411
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.677
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.48
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.976
Es Sum Dss C
2.48
Es Sum S Ch3
6.026
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-250.642
Jurs Dpsa 3
29.1461
Jurs Fnsa 1
0.81876
Jurs Fnsa 2
-0.85773
Jurs Fnsa 3
-0.06516
Jurs Fpsa 1
0.18123
Jurs Fpsa 2
0.06902
Jurs Fpsa 3
0.00898
Jurs Pnsa 1
321.892
Jurs Pnsa 2
-337.207
Jurs Pnsa 3
-25.6146
Jurs Ppsa 1
71.2502
Jurs Ppsa 3
3.53152
Jurs Wnsa 1
126.549
Jurs Wnsa 2
-132.57
Jurs Wnsa 3
-10.0702
Jurs Wpsa 1
28.0115
Jurs Wpsa 3
1.38839
Num Pi Bonds
0
Tcm Name En
Zedoary Turmeric
Admet Psa 2 D
29.855
Es Count Aa N
0
Es Count Aa O
1
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
2.688
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
4.061
Admet Ext Ppb
2.04707
Drug Likeness
0.63
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
3
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
18
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
2.26382
Shadow Xyfrac
0.65463
Shadow Xzfrac
0.66312
Shadow Yzfrac
0.66009
Strain Energy
9.09
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
230.131
Molecular Sasa
441.229
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.3011
Shadow Ylength
9.63494
Shadow Zlength
5.60092
Admet Bbb Level
1
Isomeric Smiles
C/C/1=C/C(=O)C2=C(C/C(=C\CC1)/C)OC=C2CC/C/1=C\C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C
Molecular Savol
385.191
Molecule Weight
230.33
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.35051
Admet Solubility
-5.154
Canonical Smiles
CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C
Herb Alias Names
FuranodienonFuranodienone88010-63-3(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one(5Z,9Z)-3,6,10-Trimethyl-7,8-dihydrocyclodeca[b]furan-4(11H)-oneDH78SKJ88KCyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (Z,Z)-UNII-DH78SKJ88KCHEMBL509404
Minimized Energy
44.78
Molecular Weight
230.130
Molecular Volume
205.11
Molecular Weight
230.302
Num Macro Chains
0
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.279
Admet Ext Hepatotoxic
-5.09607
Admet Unknown Alog P98
0
Molecular Surface Area
262.65
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
30.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
11.8847
Fda Maximum Daily Dose (Fdamdd)
0.5890.882
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2526
Admet Ext Ppb Applicability#Mdpvalue
0.121421
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
13.0959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.630