Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16044
- Core Entity Id
- 21001
- Source Entity Count
- 1
- Preferred Name
- Tropolone
- Name En
- Pubchem Id
- 10789
- Smiles Canonical
- C1=CC=C(C(=O)C=C1)O
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.1230
- Inchikey
- MDYOLVRUBBJPFM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
- Isomeric Smiles
- C1=CC=C(C(=O)C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7524
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5510
- Polar Surface Area
- 37.2900
- Molecular Volume
- 92.2600
- Alogp
- 0.7410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tropolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tropolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tropolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tropolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-2,4,6-cycloheptatrien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-2,4,6-cycloheptatrien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-2,4,6-cycloheptatrienone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-2,4,6-cycloheptatrienone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxycyclohepta-2,4,6-trienone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxycyclohepta-2,4,6-trienone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxytropone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxytropone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxycyclohepta-2,4,6-trien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxycyclohepta-2,4,6-trien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
533-75-5
Role
alias
Source
HERB_v2
Preferred
No
Name
533-75-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00004158
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00004158
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpurocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpurocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
山刺柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN CI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-2-Hydroxy-2,4,6-cycloheptatrien-1-one2-Hydroxy-2,4,6-cycloheptatrienone2-Hydroxycyclohepta-2,4,6-trienone2-Hydroxytropone2-hydroxycyclohepta-2,4,6-trien-1-one533-75-5MFCD00004158Purpurocatechol山刺柏SHAN CI BAITaiwan Juniper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047259
Tcmid
22036
Tcm Id
1370113702
Pub Chem
10789
Tcmbank
TCMBANKIN015794TCMBANKIN053316
Etcm Ingredient
Tropolone
Itcmdb Generated
ITX-INGREDIENT-E1E01EE1B1A2ITX-INGREDIENT-3247B05E683B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
2.85229
Jy
2.95204
Bic
0.71386
Cic
0.52832
Phi
1.60471
Sic
0.83333
Log D
0.071
Sc 0
9
Sc 1
9
Sc 2
11
Alog P
0.741
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.59257
In Ch I
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
Mol Wt
122.123
Pmi X
27.5027
Energy
13.03
Sc 3 C
2
Sc 3 P
12
Smiles
C1=CC=C(C(=O)C=C1)O
Zagreb
40
Chi 3 C
0.4714
Chi 3 P
2.79033
Chi V 0
4.74221
Chi V 1
2.58841
Chi V 2
1.66017
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.7523999999999997
Sc 3 Ch
0
Alog P Mr
37.907
Chi 3 Ch
0
Dipole X
0.65676
Dipole Y
0.78572
Dipole Z
-0.00119
Iac Mean
1.42947
In Ch Ikey
MDYOLVRUBBJPFM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山刺柏
Admet Bbb
-0.528
Chi V 3 C
0.12347
Chi V 3 P
0.97636
Es Sum D O
10.568
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
21.4421
Jurs Rasa
0.62841
Jurs Rncg
0.41345
Jurs Rncs
18.6059
Jurs Rpcg
0.6362
Jurs Rpcs
5.07082
Jurs Rpsa
0.37158
Jurs Sasa
259.047
Jurs Tasa
162.789
Jurs Tpsa
96.2588
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.4152
Shadow Xz
20.2532
Shadow Yz
17.3537
Shadow Nu
2.24426
Tcm Name2
SHAN CI BAI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/8671.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.02406
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
8.766
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.97738
Kappa 2 Am
2.41618
Kappa 3 Am
1.36871
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
1
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
7.553
Es Sum Dss C
-0.556
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-228.132
Jurs Dpsa 3
38.0583
Jurs Fnsa 1
0.94032
Jurs Fnsa 2
-0.81237
Jurs Fnsa 3
-0.13709
Jurs Fpsa 1
0.05967
Jurs Fpsa 2
0.0195
Jurs Fpsa 3
0.00983
Jurs Pnsa 1
243.59
Jurs Pnsa 2
-210.441
Jurs Pnsa 3
-35.5107
Jurs Ppsa 1
15.4577
Jurs Ppsa 3
2.5476
Jurs Wnsa 1
63.1013
Jurs Wnsa 2
-54.5141
Jurs Wnsa 3
-9.19895
Jurs Wpsa 1
4.00427
Jurs Wpsa 3
0.65995
Num Pi Bonds
0
Tcm Name En
Taiwan Juniper
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
1
Admet Alog P98
0.741
Admet Ext Ppb
-3.75836
Drug Likeness
0.551
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
5
Es Count Dss C
2
Es Count S Ch3
0
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
6
Num Ring Bonds
7
Organic Count
9
Rad Of Gyration
1.51089
Shadow Xyfrac
0.73038
Shadow Xzfrac
0.78062
Shadow Yzfrac
0.78114
Strain Energy
1.59
Es Count Ss Ch2
0
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
122.037
Molecular Sasa
286.412
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.63064
Shadow Ylength
6.53389
Shadow Zlength
3.40006
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=O)C=C1)O
Molecular Savol
256.732
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.4815
Admet Solubility
-0.865
Canonical Smiles
C1=CC=C(C(=O)C=C1)O
Herb Alias Names
533-75-52-Hydroxycyclohepta-2,4,6-trienonePurpurocatechol2-hydroxycyclohepta-2,4,6-trien-1-one2-Hydroxy-2,4,6-cycloheptatrien-1-one2,4,6-Cycloheptatrien-1-one, 2-hydroxy-2-Hydroxytropone2-Hydroxy-2,4,6-cycloheptatrienoneMFCD00004158
Minimized Energy
11.44
Molecular Weight
122.040
Molecular Volume
92.26
Molecular Weight
122.12 g/mol
Num Macro Chains
0
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.422
Admet Ext Hepatotoxic
-1.60512
Admet Unknown Alog P98
0
Molecular Surface Area
127.78
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
10.3079
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.74012
Admet Ext Ppb Applicability#Mdpvalue
0.81279
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
7.22181
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.167891
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.989127
Quantitative Estimate Of Drug Likeness（Qed）
0.551