ITCMDBv1
IngredientID 17419

Disenecionyl cis-khellactone

C24H26O7

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17419
Core Entity Id
22530
Source Entity Count
1
Preferred Name
Disenecionyl cis-khellactone
Name En
Pubchem Id
442129
Smiles Canonical
CC(=CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
Molecular Formula
C24H26O7
Molecular Weight
426.4650
Inchikey
UHWIZIJICYWABA-DHIUTWEWSA-N
Inchi
InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1
Isomeric Smiles
CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
Cas Id
Ob Score
Mol Logp
4.3925
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4070
Polar Surface Area
88.1300
Molecular Volume
356.7100
Alogp
5.0480

Names

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

Name
Disenecionyl Cis-Khellactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Disenecionyl cis-khellactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Disenecionyl cis-khellactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Disenecionyl cis-khellactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
disenecionyl cis-khellactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9R,10R)-8,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
54676-88-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54676-88-9
Role
alias
Source
HERB_v2
Preferred
No
Name
54676-88-9
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CAQ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001584310
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS001584310
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS001584310
Role
alias
Source
TCMBank
Preferred
No
Name
C09261
Role
alias
Source
HERB_v2
Preferred
No
Name
C09261
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09261
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4656
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4656
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4656
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331745
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331745
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331745
Role
alias
Source
TCMBank
Preferred
No
Name
Disenecionyl cis-khellactone
Role
alias
Source
TCMBank
Preferred
No
Name
Disenecioyl-cis-Khellactone
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2800702699
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-007-549-206
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106429
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106429
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC855992
Role
alias
Source
TCMBank
Preferred
No
Name
[(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
灰白邪蒿; 黎巴嫩邪蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI BAI XIE HAO; LI BA NEN XIE HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greywhite Seseli*; Moon-carrot
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(9R,10R)-8,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbut-2-enoate54676-88-98,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoateAC1L9CAQAKOS001584310C09261CHEBI:4656DTXSID00331745Disenecioyl-cis-KhellactoneMCULE-2800702699MolPort-007-549-206Q27106429ZINC855992[(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate灰白邪蒿; 黎巴嫩邪蒿HUI BAI XIE HAO; LI BA NEN XIE HAOGreywhite Seseli*; Moon-carrot

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024242
Npass
NPC121540
Tcmid
25817
Sym Map
SMIT18975
Pub Chem
442129
Tcmbank
TCMBANKIN007647TCMBANKIN054448
Etcm Ingredient
Disenecionyl cis-khellactone
Itcmdb Generated
ITX-INGREDIENT-54DBBBAE69C6ITX-INGREDIENT-A1FF0F5E8938

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.6955
Jx
2.0553
Jy
2.17592
Bic
0.68532
Cic
1.25869
Phi
6.52063
Sic
0.74593
Log D
5.048
Sc 0
31
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
5.048
Chi 0
22.9219
Chi 1
14.4741
Chi 2
14.6608
In Ch I
InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1
Mol Wt
426.4650000000003
Pmi X
355.993
Energy
45.06
Sc 3 C
15
Sc 3 P
61
Smiles
CC(=CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
Zagreb
164
Chi 3 C
3.56745
Chi 3 P
10.1389
Chi V 0
18.4765
Chi V 1
9.94527
Chi V 2
8.51401
Kappa 1
25.6198
Kappa 2
10.5081
Kappa 3
6.32088
Mol Log P
4.392500000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
115.281
Chi 3 Ch
0
Dipole X
4.18668
Dipole Y
2.32332
Dipole Z
0.51617
Iac Mean
1.41355
In Ch Ikey
UHWIZIJICYWABA-DHIUTWEWSA-N
Is Chiral
0
Suppress
0
Tcm Name
灰白邪蒿; 黎巴嫩邪蒿
Chi V 3 C
1.85173
Chi V 3 P
4.70514
Es Sum D O
36.972
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
80.5727
Jurs Rasa
0.80608
Jurs Rncg
0.13441
Jurs Rncs
1.35383
Jurs Rpcg
0.1957
Jurs Rpcs
1.79621
Jurs Rpsa
0.19391
Jurs Sasa
625.329
Jurs Tasa
504.065
Jurs Tpsa
121.264
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
109.668
Shadow Xz
60.3934
Shadow Yz
52.0745
Shadow Nu
2.44862
Tcm Name2
HUI BAI XIE HAO; LI BA NEN XIE HAO
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/2584.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.81586
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
23.045
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.9637
Kappa 2 Am
8.80258
Kappa 3 Am
5.13704
Num Hdonors
0
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.465
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.578
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.612
Es Sum Dss C
-0.242
Es Sum S Ch3
10.557
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-397.328
Jurs Dpsa 3
53.5932
Jurs Fnsa 1
0.81769
Jurs Fnsa 2
-2.04924
Jurs Fnsa 3
-0.07327
Jurs Fpsa 1
0.1823
Jurs Fpsa 2
0.27056
Jurs Fpsa 3
0.01243
Jurs Pnsa 1
511.328
Jurs Pnsa 2
-1281.45
Jurs Pnsa 3
-45.8162
Jurs Ppsa 1
114
Jurs Ppsa 3
7.77703
Jurs Wnsa 1
319.748
Jurs Wnsa 2
-801.327
Jurs Wnsa 3
-28.6502
Jurs Wpsa 1
71.2877
Jurs Wpsa 3
4.8632
Num Pi Bonds
0
Tcm Name En
Greywhite Seseli*; Moon-carrot
Admet Psa 2 D
87.622
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.043
Es Sum Sss Nh
0
Es Sum Ssss C
-1.031
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
5.048
Admet Ext Ppb
0.682905
Drug Likeness
0.407
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
5
Es Count S Ch3
6
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
7
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
31
Rad Of Gyration
3.78953
Shadow Xyfrac
0.57295
Shadow Xzfrac
0.59053
Shadow Yzfrac
0.66616
Strain Energy
30.93
Es Count Ss Ch2
0
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
426.168
Molecular Sasa
637.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8247
Shadow Ylength
12.0956
Shadow Zlength
6.46267
Admet Bbb Level
4
Isomeric Smiles
CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
Molecular Savol
560.015
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36528
Admet Solubility
-6.227
Canonical Smiles
CC(=CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
Herb Alias Names
54676-88-9[(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoateC09261CHEBI:4656DTXSID00331745AKOS001584310Q271064298,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate
Minimized Energy
14.13
Molecular Weight
426.170
Molecular Volume
356.71
Molecular Weight
426.5 g/mol
Num Macro Chains
0
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.744
Admet Ext Hepatotoxic
-1.83086
Admet Unknown Alog P98
0
Molecular Surface Area
449.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
12.372
Fda Maximum Daily Dose (Fdamdd)
0.923
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3363
Admet Ext Ppb Applicability#Mdpvalue
0.038055
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
14.2986
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000136
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.407