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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2035
- Core Entity Id
- 5451
- Source Entity Count
- 1
- Preferred Name
- Diosphenol
- Name En
- Pubchem Id
- 79023
- Smiles Canonical
- CC1=C(O)C(=O)[C@H](C(C)C)CC1
- Molecular Formula
- C10H16O2
- Molecular Weight
- 168.2360
- Inchikey
- QSIMLPCPCXVYDD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=C(C(=O)C(CC1)C(C)C)O
- Cas Id
- 490-03-9
- Ob Score
- 58.1059
- Mol Logp
- 2.4535
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6530
- Polar Surface Area
- 37.2900
- Molecular Volume
- 150.2300
- Alogp
- 2.3700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-p-menth-1-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-p-menth-1-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxy-p-menth-1-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diosphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
鱼香草; 密花香茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU XIANG CAO; MI HUA XIANG MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AppIe Mint; DensefIower Lemongrass*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-p-menthen-2-ol-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-p-menthen-2-ol-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-p-menthen-2-ol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxypiperitone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxypiperitone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxypiperitone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-6-isopropyl-3-methyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
490-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
490-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
490-03-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2WHG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6D64
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022505068
Role
alias
Source
TCMBank
Preferred
No
Name
AN-21384
Role
alias
Source
TCMBank
Preferred
No
Name
Barosma camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Barosma camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barosma camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Buccocamphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buccocamphor
Role
alias
Source
TCMBank
Preferred
No
Name
Buccocamphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Buchu camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buchu camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Buchu camphor
Role
alias
Source
TCMBank
Preferred
No
Name
C09854
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4632
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8I8590
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5052127
Role
alias
Source
TCMBank
Preferred
No
Name
Diosphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-704-9
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102090061
Role
alias
Source
TCMBank
Preferred
No
Name
QSIMLPCPCXVYDD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL873797
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4221SIG7EK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4221SIG7EK
Role
alias
Source
HERB_v2
Preferred
No
Name
diosphenol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-p-menth-1-en-3-one鱼香草; 密花香茅YU XIANG CAO; MI HUA XIANG MAOAppIe Mint; DensefIower Lemongrass*1-p-menthen-2-ol-3-one2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one2-Hydroxypiperitone2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one2-hydroxy-6-isopropyl-3-methyl-cyclohex-2-en-1-one490-03-9AC1L2WHGAC1Q6D64AKOS022505068AN-21384Barosma camphorBuccocamphorBuchu camphorC09854CHEBI:4632CTK8I8590DTXSID5052127EINECS 207-704-9LMPR0102090061QSIMLPCPCXVYDD-UHFFFAOYSA-NSCHEMBL873797UNII-4221SIG7EK
Cross References
Trusted external identifiers retained for this final record.
Cas
490-03-9
Herb
HBIN005824HBIN024194
Npass
NPC13402
Tcmid
6454
Tcmsp
MOL005087
Sym Map
SMIT06896SMIT15188
Tcm Id
2244048388604
Pub Chem
79023
Tcmbank
TCMBANKIN001052TCMBANKIN022566TCMBANKIN055795
Itcmdb Generated
ITX-INGREDIENT-ABEC4E0861B0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.78352
Jy
2.861
Bic
0.85403
Cic
0.33333
Phi
2.67778
Sic
0.90701
Log D
2.368
Sc 0
12
Sc 1
12
Sc 2
17
Alog P
2.37
Chi 0
9.30096
Chi 1
5.53658
Chi 2
5.18073
In Ch I
InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3
Mol Wt
168.236
Pmi X
42.2098
Cas Id
490-03-9
Energy
3.06
Sc 3 C
5
Sc 3 P
21
Smiles
C1(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C1O[H]CC1=C(C(=O)C(CC1)C(C)C)O
Zagreb
58
Chi 3 C
1.09001
Chi 3 P
4.2139
Chi V 0
7.92437
Chi V 1
4.46624
Chi V 2
3.88237
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
2.04081
Mol Log P
2.4535
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.027
Chi 3 Ch
0
Dipole X
-0.76214
Dipole Y
-0.48001
Dipole Z
0.24619
Iac Mean
1.2638
In Ch Ikey
QSIMLPCPCXVYDD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.1058689158.10586958.106
Suppress
1
Tcm Name
鱼香草; 密花香茅
Admet Bbb
-0.025
Chi V 3 C
0.74278
Chi V 3 P
2.60949
Es Sum D O
11.469
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
1
Iac Total
35.3867
Jurs Rasa
0.78483
Jurs Rncg
0.37309
Jurs Rncs
14.9507
Jurs Rpcg
0.5722
Jurs Rpcs
3.59328
Jurs Rpsa
0.21516
Jurs Sasa
328.666
Jurs Tasa
257.95
Jurs Tpsa
70.7165
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.8027
Shadow Xz
31.6739
Shadow Yz
21.6256
Shadow Nu
2.39717
Tcm Name2
YU XIANG CAO; MI HUA XIANG MAO
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2566.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.93374
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
9.395
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.45795
Kappa 2 Am
3.3975
Kappa 3 Am
1.77101
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dss C
0.797
Es Sum S Ch3
5.871
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.09
Jurs Dpsa 3
36.7827
Jurs Fnsa 1
0.93827
Jurs Fnsa 2
-0.89902
Jurs Fnsa 3
-0.10552
Jurs Fpsa 1
0.06172
Jurs Fpsa 2
0.0203
Jurs Fpsa 3
0.0064
Jurs Pnsa 1
308.378
Jurs Pnsa 2
-295.475
Jurs Pnsa 3
-34.6779
Jurs Ppsa 1
20.2882
Jurs Ppsa 3
2.10481
Jurs Wnsa 1
101.354
Jurs Wnsa 2
-97.1127
Jurs Wnsa 3
-11.3975
Jurs Wpsa 1
6.66805
Jurs Wpsa 3
0.69178
Num Pi Bonds
0
Tcm Name En
AppIe Mint; DensefIower Lemongrass*
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
1.756
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.376
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
2.37
Admet Ext Ppb
-2.2251
Drug Likeness
0.653
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
0
Es Count Dss C
3
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.62308
Shadow Xyfrac
0.71023
Shadow Xzfrac
0.74331
Shadow Yzfrac
0.72474
Strain Energy
1.78
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
168.115
Molecular Sasa
346.751
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1068
Shadow Ylength
7.07729
Shadow Zlength
4.21613
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=O)C(CC1)C(C)C)O
Molecular Savol
298.436
Molecule Weight
168.26
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.81195
Admet Solubility
-2.517
Canonical Smiles
CC1=C(C(=O)C(CC1)C(C)C)O
Herb Alias Names
Diosphenol2-HydroxypiperitoneBarosma camphorBuchu camphorBuccocamphor490-03-91-p-menthen-2-ol-3-one2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-oneUNII-4221SIG7EK
Minimized Energy
1.28
Molecular Volume
150.23
Molecular Weight
168.23168.233
Molecule Formula
C10H16O2
Num Macro Chains
0
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6896.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.833
Admet Ext Hepatotoxic
-4.30369
Admet Unknown Alog P98
0
Molecular Surface Area
196.48
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
9.31253
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.89175
Admet Ext Ppb Applicability#Mdpvalue
0.988429
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
9.56607
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.806285
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.207502