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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23137
- Core Entity Id
- 28906
- Source Entity Count
- 1
- Preferred Name
- Jacaranone
- Name En
- Pubchem Id
- 73307
- Smiles Canonical
- COC(=O)CC1(C=CC(=O)C=C1)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- WJZSKNRPRWCLLK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3
- Isomeric Smiles
- COC(=O)CC1(C=CC(=O)C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0243
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6090
- Polar Surface Area
- 63.6000
- Molecular Volume
- 146.4600
- Alogp
- 0.1120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jacaranone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jacaranone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jacaranone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jacaranone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jacaranone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
60263-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
60263-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469293
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469293
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70975675
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70975675
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacaramome
Role
alias
Source
HERB_v2
Preferred
No
Name
Jacaramome
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC251682
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC251682
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19624651
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19624651
Role
alias
Source
HERB_v2
Preferred
No
Name
WJZSKNRPRWCLLK-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
WJZSKNRPRWCLLK-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
绯一点红;一点红;松叶千里光
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI YI DIAN HONG;YI DIAN HONG;SONG YE QIAN LI GUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Tasselflower*;Sowthistle Tasselflower ;Pineleaf Groundsel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid methyl ester60263-07-2CHEMBL469293DTXSID70975675JacaramomeNSC251682SCHEMBL19624651WJZSKNRPRWCLLK-UHFFFAOYSA-methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate绯一点红;一点红;松叶千里光FEI YI DIAN HONG;YI DIAN HONG;SONG YE QIAN LI GUANGRed Tasselflower*;Sowthistle Tasselflower ;Pineleaf Groundsel
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031407
Npass
NPC86789
Tcmid
11804
Sym Map
SMIT24781
Tcm Id
2023220233229332293422935229363308
Pub Chem
73307
Tcmbank
TCMBANKIN011483TCMBANKIN052802
Etcm Ingredient
Jacaranone
Itcmdb Generated
ITX-INGREDIENT-B75904295245ITX-INGREDIENT-FF265465F895ITX-INGREDIENT-66AC7EA874CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
2.57126
Jy
2.71665
Bic
0.71712
Cic
0.76923
Phi
2.74794
Sic
0.79212
Log D
0.112
Sc 0
13
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
0.112
Chi 0
9.89734
Chi 1
6.05546
Chi 2
5.71072
In Ch I
InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3
Mol Wt
182.175
Pmi X
31.0883
Energy
7.79
Sc 3 C
6
Sc 3 P
19
Smiles
COC(=O)CC1(C=CC(=O)C=C1)O
Zagreb
62
Chi 3 C
1.50412
Chi 3 P
4.01956
Chi V 0
7.18846
Chi V 1
3.7727
Chi V 2
2.81317
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
3.32409
Mol Log P
-0.02430000000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
47.388
Chi 3 Ch
0
Dipole X
-0.99608
Dipole Y
1.37009
Dipole Z
-1.57202
Iac Mean
1.49101
In Ch Ikey
WJZSKNRPRWCLLK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
绯一点红;一点红;松叶千里光
Admet Bbb
-1.138
Chi V 3 C
0.50192
Chi V 3 P
1.72761
Es Sum D O
21.537
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
3
Hbd Count
0
Iac Total
34.2933
Jurs Rasa
0.5969
Jurs Rncg
0.27666
Jurs Rncs
9.42668
Jurs Rpcg
0.39535
Jurs Rpcs
2.57817
Jurs Rpsa
0.40309
Jurs Sasa
343.125
Jurs Tasa
204.814
Jurs Tpsa
138.311
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
46.8543
Shadow Xz
40.9464
Shadow Yz
22.1808
Shadow Nu
2.17431
Tcm Name2
FEI YI DIAN HONG;YI DIAN HONG;SONG YE QIAN LI GUANG
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4576.mol2
Reference
5, 658, 1521
Chi V 3 Ch
0
Dipole Mag
2.31096
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
9.663
Es Sum Ss O
4.393
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.82517
Kappa 2 Am
3.63589
Kappa 3 Am
2.60687
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
5.018
Es Sum Dss C
-0.722
Es Sum S Ch3
1.243
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-130.099
Jurs Dpsa 3
52.1707
Jurs Fnsa 1
0.68957
Jurs Fnsa 2
-0.94977
Jurs Fnsa 3
-0.12899
Jurs Fpsa 1
0.31042
Jurs Fpsa 2
0.20737
Jurs Fpsa 3
0.02306
Jurs Pnsa 1
236.612
Jurs Pnsa 2
-325.887
Jurs Pnsa 3
-44.2572
Jurs Ppsa 1
106.513
Jurs Ppsa 3
7.91344
Jurs Wnsa 1
81.1876
Jurs Wnsa 2
-111.82
Jurs Wnsa 3
-15.1858
Jurs Wpsa 1
36.5473
Jurs Wpsa 3
2.7153
Num Pi Bonds
0
Tcm Name En
Red Tasselflower*;Sowthistle Tasselflower ;Pineleaf Groundsel
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.177
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.375
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.112
Admet Ext Ppb
-6.71684
Drug Likeness
0.609
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
4
Es Count Dss C
2
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
6
Organic Count
13
Rad Of Gyration
2.20347
Shadow Xyfrac
0.64133
Shadow Xzfrac
0.63983
Shadow Yzfrac
0.66013
Strain Energy
3.77
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
182.058
Molecular Sasa
345.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.796
Shadow Ylength
6.19338
Shadow Zlength
5.42517
Admet Bbb Level
3
Isomeric Smiles
COC(=O)CC1(C=CC(=O)C=C1)O
Molecular Savol
306.891
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.08499
Admet Solubility
-0.569
Canonical Smiles
COC(=O)CC1(C=CC(=O)C=C1)O
Herb Alias Names
60263-07-2methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetateNSC251682JacaramomeCHEMBL469293SCHEMBL19624651WJZSKNRPRWCLLK-UHFFFAOYSA-DTXSID709756751-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid methyl ester
Minimized Energy
4.02
Molecular Weight
182.060
Molecular Volume
146.46
Molecular Weight
182.17 g/mol
Num Macro Chains
0
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.441
Admet Ext Hepatotoxic
-5.35114
Admet Unknown Alog P98
0
Molecular Surface Area
194.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.323
Admet Ext Ppb Applicability#Md
9.8926
Fda Maximum Daily Dose (Fdamdd)
0.857
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2008
Admet Ext Ppb Applicability#Mdpvalue
0.927372
Molecular Fractional Polar Surface Area
0.327
Admet Ext Hepatotoxic Applicability#Md
11.2621
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000189
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002606
Quantitative Estimate Of Drug Likeness（Qed）
0.609