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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23644
- Core Entity Id
- 29467
- Source Entity Count
- 1
- Preferred Name
- Kakoul
- Name En
- Kakoul
- Pubchem Id
- 596894
- Smiles Canonical
- CCC(=O)C1=CC2=C(C=C1O)OCO2
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.1860
- Inchikey
- SLLMHZXMVHNZOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3
- Isomeric Smiles
- CCC(=O)C1=CC2=C(C=C1O)OCO2
- Cas Id
- 18607-90-4
- Ob Score
- 63.0957
- Mol Logp
- 1.7136
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7280
- Polar Surface Area
- 55.7600
- Molecular Volume
- 147.8300
- Alogp
- 1.7620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kakoul
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kakoul
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kakoul
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
18607-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
18607-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80841
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80841
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7094341
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7094341
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50171850
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50171850
Role
alias
Source
HERB_v2
Preferred
No
Name
Kakuol
Role
alias
Source
HERB_v2
Preferred
No
Name
Kakuol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-4,5-methylenedioxypropiophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1-3kakuol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one1-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan-1-one1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-18607-90-4CHEBI:80841DTXCID7094341DTXSID50171850Kakuol2-hydroxy-4,5-methylenedioxypropiophenone胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal1-3kakuol
Cross References
Trusted external identifiers retained for this final record.
Cas
18607-90-4
Herb
HBIN032004HBIN032005
Npass
NPC180466
Tcmid
1211137113
Tcmsp
MOL012133
Sym Map
SMIT12933SMIT16157
Tcm Id
3227
Pub Chem
596894
Tcmbank
TCMBANKIN025531TCMBANKIN052623TCMBANKIN060628
Etcm Ingredient
1-3kakuol
Itcmdb Generated
ITX-INGREDIENT-C60BD605B3D6ITX-INGREDIENT-4962B76B88B9ITX-INGREDIENT-CC9CE04420B4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.36327
Jy
2.50543
Bic
0.79539
Cic
0.42857
Phi
2.32778
Sic
0.88743
Log D
1.744
Sc 0
14
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
1.762
Chi 0
10.1294
Chi 1
6.71954
Chi 2
5.94913
In Ch I
InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3
Mol Wt
194.186
Pmi X
43.8426
Cas Id
18607-90-4
Energy
33.81
Sc 3 C
5
Sc 3 P
28
Smiles
C1([H])([H])Oc(c([H])c(O[H])c(C(=O)C([H])([H])C([H])([H])[H])c2[H])c2O1
Zagreb
72
37 Flag
37
Chi 3 C
0.94082
Chi 3 P
5.17169
Chi V 0
7.74087
Chi V 1
4.37869
Chi V 2
2.99934
C Count
10
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.0204
Mol Log P
1.7136
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.548
Chi 3 Ch
0
Dipole X
2.11841
Dipole Y
-0.15529
Dipole Z
-0.00065
Iac Mean
1.48335
In Ch Ikey
SLLMHZXMVHNZOR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.0957344563.096
Suppress
0
Tcm Name
胡椒
Admet Bbb
-0.495
Chi V 3 C
0.32673
Chi V 3 P
2.11242
Es Sum D O
11.377
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
35.6005
Jurs Rasa
0.65259
Jurs Rncg
0.26484
Jurs Rncs
10.1023
Jurs Rpcg
0.2393
Jurs Rpcs
1.61837
Jurs Rpsa
0.3474
Jurs Sasa
344.194
Jurs Tasa
224.619
Jurs Tpsa
119.575
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
54.7978
Shadow Xz
33.3532
Shadow Yz
18.4886
Shadow Nu
3.50018
Tcm Name2
汉城细辛或货细辛
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/2-hydroxy-4,5-methylenedioxypropiophenone.mol2
Chi V 3 Ch
0
Dipole Mag
2.12409
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
9.519
Es Sum Ss O
10.157
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.32987
Kappa 2 Am
3.49296
Kappa 3 Am
1.58135
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.925
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.229
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.111
Es Sum S Ch3
1.742
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-67.4055
Jurs Dpsa 3
54.6015
Jurs Fnsa 1
0.59791
Jurs Fnsa 2
-0.81288
Jurs Fnsa 3
-0.1244
Jurs Fpsa 1
0.40208
Jurs Fpsa 2
0.27694
Jurs Fpsa 3
0.03423
Jurs Pnsa 1
205.8
Jurs Pnsa 2
-279.786
Jurs Pnsa 3
-42.8178
Jurs Ppsa 1
138.395
Jurs Ppsa 3
11.7837
Jurs Wnsa 1
70.8352
Jurs Wnsa 2
-96.301
Jurs Wnsa 3
-14.7377
Jurs Wpsa 1
47.6346
Jurs Wpsa 3
4.05589
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.491
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
4
Num H Donors
1
Admet Alog P98
1.762
Admet Ext Ppb
-0.402075
Drug Likeness
0.728
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
0
Es Count Dss C
1
Es Count S Ch3
1
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.52983
Shadow Xyfrac
0.64814
Shadow Xzfrac
0.82407
Shadow Yzfrac
0.76543
Strain Energy
21.18
Es Count Ss Ch2
2
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
194.058
Molecular Sasa
360.42
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9023
Shadow Ylength
7.10324
Shadow Zlength
3.40048
Level1 Name En
interior-warming medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CCC(=O)C1=CC2=C(C=C1O)OCO2
Molecular Savol
318.314
Molecule Weight
194.2
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.19812
Admet Solubility
-2.319
Canonical Smiles
CCC(=O)C1=CC2=C(C=C1O)OCO2
Herb Alias Names
Kakuol18607-90-41-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-oneDTXSID501718501-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan-1-one1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONEDTXCID7094341CHEBI:80841
Minimized Energy
12.63
Molecular Weight
194.060
Molecular Volume
147.83
Molecular Weight
194.184
Num Macro Chains
0
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.153
Admet Ext Hepatotoxic
0.195503
Admet Unknown Alog P98
0
Molecular Surface Area
192.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.252
Admet Ext Ppb Applicability#Md
10.061
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6441
Admet Ext Ppb Applicability#Mdpvalue
0.88964
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
10.2765
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.047631
Quantitative Estimate Of Drug Likeness（Qed）
0.728