ITCMDBv1
IngredientID 14340

Chrysanthenone

C10H14O

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Herb: 8Ingredient: 1Target: 3Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14340
Core Entity Id
19106
Source Entity Count
1
Preferred Name
Chrysanthenone
Name En
Pubchem Id
442463
Smiles Canonical
CC1=CCC2C(=O)C1C2(C)C
Molecular Formula
C10H14O
Molecular Weight
150.2210
Inchikey
IECBDTGWSQNQID-UHFFFAOYSA-N
Inchi
InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3
Isomeric Smiles
CC1=CCC2C(=O)C1C2(C)C
Cas Id
473-06-3
Ob Score
22.5980
Mol Logp
2.1777
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.1440
Polar Surface Area
17.0700
Molecular Volume
141.3100
Alogp
1.8710

Names

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

Name
Chrysanthenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glyceryl-1-Monobehenate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chrysanthenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysanthenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysanthenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysanthenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyceryl-1-Monobehenate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glyceryl-1-monobehenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyceryl-1-monobehenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chrysanthenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glyceryl-1-monobehenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glyceryl-1-monobehenate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Florists Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Chrysanthenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Chrysanthenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
38301-80-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
38301-80-3
Role
alias
Source
TCMBank
Preferred
No
Name
5706LMQ84R
Role
alias
Source
TCMBank
Preferred
No
Name
5706LMQ84R
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9CVQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CVQ
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)hept-2-en-6-one, 2,7,7-trimethyl-, (1S,5R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(3.1.1)hept-2-en-6-one, 2,7,7-trimethyl-, (1S,5R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Biscyclo(3.1.1)hept-2-en-6-one, 2,7,7-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Biscyclo(3.1.1)hept-2-en-6-one, 2,7,7-trimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:19
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:19
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3681
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3681
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysanthenone D-form [MI]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chrysanthenone D-form [MI]
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysanthenone, (+)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chrysanthenone, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80894868
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80894868
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2384039
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2384039
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5191109
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5191109
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5706LMQ84R
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5706LMQ84R
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-841NXH6XEV component IECBDTGWSQNQID-JGVFFNPUSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-841NXH6XEV component IECBDTGWSQNQID-JGVFFNPUSA-N
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Glyceryl-1-Monobehenate菊花JU HUAFlorists Chrysanthemum Flower(+)-Chrysanthenone2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one2-Pinen-7-one38301-80-35706LMQ84RAC1L9CVQBicyclo(3.1.1)hept-2-en-6-one, 2,7,7-trimethyl-, (1S,5R)-Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-Biscyclo(3.1.1)hept-2-en-6-one, 2,7,7-trimethyl-CHEBI:19CHEBI:3681Chrysanthenone D-form [MI]Chrysanthenone, (+)-DTXSID80894868SCHEMBL2384039SCHEMBL5191109UNII-5706LMQ84RUNII-841NXH6XEV component IECBDTGWSQNQID-JGVFFNPUSA-N

Cross References

Trusted external identifiers retained for this final record.

Cas
473-06-3
Herb
HBIN020436HBIN028124
Npass
NPC214609
Tcmid
3596
Tcmsp
MOL008927
Sym Map
SMIT01331SMIT10132
Tcm Id
217945737
Pub Chem
44246373416187
Tcmbank
TCMBANKIN020019TCMBANKIN034821TCMBANKIN052349
Etcm Ingredient
Chrysanthenoneglyceryl-1-monobehenate
Itcmdb Generated
ITX-INGREDIENT-9062AE9ACF36ITX-INGREDIENT-A8CAD3273F10ITX-INGREDIENT-F56CB72C21DA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.02716
Jx
2.3894
Jy
2.41865
Bic
0.79508
Cic
0.43226
Phi
1.13709
Sic
0.87504
Log D
1.871
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.871
Chi 0
8.22361
Chi 1
5.04854
Chi 2
5.36739
In Ch I
InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3/t24-/m1/s1
Mol Wt
150.221414.6710000000002
Pmi X
45.5591
Cas Id
473-06-3
Energy
59.73
Sc 3 C
8
Sc 3 P
29
Smiles
CC1=CCC2C(=O)C1C2(C)C[C@@]12([H])C(=O)[C@@]([H])(C([H])([H])C([H])=C1C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]
Zagreb
64
Chi 3 C
1.55291
Chi 3 P
4.56196
Chi V 0
7.3474
Chi V 1
4.25267
Chi V 2
4.39317
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.76099
Mol Log P
2.17776.704700000000009
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.415
Chi 3 Ch
0
Dipole X
0.05679
Dipole Y
-0.40057
Dipole Z
0.01442
Iac Mean
1.18296
In Ch Ikey
IECBDTGWSQNQID-UHFFFAOYSA-NOKMWKBLSFKFYGZ-XMMPIXPASA-N
Is Chiral
0
Ob Score
22.5979997822.598
Suppress
0
Tcm Name
菊花
Admet Bbb
0.151
Chi V 3 C
1.31962
Chi V 3 P
3.40095
Es Sum D O
11.429
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.85024
Jurs Rncg
0.46307
Jurs Rncs
21.2361
Jurs Rpcg
0.6658
Jurs Rpcs
2.73374
Jurs Rpsa
0.14975
Jurs Sasa
306.224
Jurs Tasa
260.365
Jurs Tpsa
45.8586
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
35.9599
Shadow Xz
35.4167
Shadow Yz
29.8473
Shadow Nu
1.25669
Tcm Name2
JU HUA
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/1377.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.40483
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
7.08041
Kappa 2 Am
1.76656
Kappa 3 Am
0.64015
Num Hdonors
02
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
2.224
Es Sum Dss C
1.775
Es Sum S Ch3
6.5
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-241.495
Jurs Dpsa 3
27.1143
Jurs Fnsa 1
0.89431
Jurs Fnsa 2
-0.57673
Jurs Fnsa 3
-0.08334
Jurs Fpsa 1
0.10568
Jurs Fpsa 2
0.02285
Jurs Fpsa 3
0.0052
Jurs Pnsa 1
273.859
Jurs Pnsa 2
-176.606
Jurs Pnsa 3
-25.5198
Jurs Ppsa 1
32.3645
Jurs Ppsa 3
1.59454
Jurs Wnsa 1
83.8622
Jurs Wnsa 2
-54.081
Jurs Wnsa 3
-7.81477
Jurs Wpsa 1
9.91078
Jurs Wpsa 3
0.48828
Num Pi Bonds
0
Tcm Name En
Florists Chrysanthemum Flower
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
0.98
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.58
Es Sum Sss Nh
0
Es Sum Ssss C
0.259
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.871
Admet Ext Ppb
-1.83905
Drug Likeness
0.1440.484
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
2
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
14
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.30964
Shadow Xyfrac
0.57581
Shadow Xzfrac
0.64425
Shadow Yzfrac
0.60061
Strain Energy
4.9
Es Count Ss Ch2
1
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
150.104
Molecular Sasa
303.63
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.31169
Shadow Ylength
7.51356
Shadow Zlength
6.61392
Admet Bbb Level
1
Isomeric Smiles
CC1=CCC2C(=O)C1C2(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O
Molecular Savol
262.405
Molecule Weight
150.22414.75
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.25239
Admet Solubility
-2.914
Canonical Smiles
CC1=CCC2C(=O)C1C2(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
Herb Alias Names
(+)-Chrysanthenone2-Pinen-7-one2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-oneBicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-AC1L9CVQCHEBI:19CHEBI:3681SCHEMBL2384039DTXSID80894868
Minimized Energy
54.83
Molecular Weight
150.100414.370
Molecular Volume
141.31
Molecular Weight
150.218150.22
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14OC25H50O4
Molecular Formula
C10H14O
Molecular Formula
C10H14OC25H50O4
Num Rotatable Bonds
023
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.955
Admet Ext Hepatotoxic
-6.23617
Admet Unknown Alog P98
0
Molecular Surface Area
173.01
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
9.26228
Fda Maximum Daily Dose (Fdamdd)
0.0400.583
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.254
Admet Ext Ppb Applicability#Mdpvalue
0.990431
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
9.73203
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013657
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.154405
Quantitative Estimate Of Drug Likeness（Qed）
0.1440.518