ITCMDBv1
IngredientID 9

2-(1'-hydroxy-2'-oxopropyl)-5-methylphenol

C10H12O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9
Core Entity Id
76
Source Entity Count
1
Preferred Name
2-(1'-hydroxy-2'-oxopropyl)-5-methylphenol
Name En
Pubchem Id
162884906
Smiles Canonical
CC(=O)[C@@H](O)c1ccc(C)cc1O
Molecular Formula
C10H12O3
Molecular Weight
180.2000
Inchikey
FOHLVJQDZBALFM-SNVBAGLBSA-N
Inchi
InChI=1S/C10H12O3/c1-6-3-4-8(9(12)5-6)10(13)7(2)11/h3-5,10,12-13H,1-2H3/t10-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.1870
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
57.5300
Molecular Volume
149.8900
Alogp
1.1870

Names

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

Name
2-(1'-Hydroxy-2'-Oxopropyl)-5-Methylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(1'-Hydroxy-2'-oxopropyl)-5-methylphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(1'-hydroxy-2'-oxopropyl)-5-meth-ylphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(1'-hydroxy-2'-oxopropyl)-5-methylphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(1'-hydroxy-2'-oxopropyl)-5-methylphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
佩兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eupatorium fortunei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(1'-hydroxy-2'-oxopropyl)-5-meth-ylphenol佩兰Eupatorium fortunei16.化湿药(9-9)dampness-resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003573
Tcmid
10580
Sym Map
SMIT15896
Tcmbank
TCMBANKIN028590
Etcm Ingredient
2-(1'-Hydroxy-2'-oxopropyl)-5-methylphenol
Itcmdb Generated
ITX-INGREDIENT-45BD86AD3BA9ITX-INGREDIENT-6132F82A9105

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.18083
Jx
3.00412
Jy
3.10873
Bic
0.77819
Cic
0.5196
Phi
2.80211
Sic
0.85958
Log D
1.186
Sc 0
13
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
1.187
Chi 0
10.0081
Chi 1
6.01974
Chi 2
5.66249
Pmi X
48.4143
Energy
17.85
Sc 3 C
5
Sc 3 P
21
Smiles
c1([H])c(C([H])([H])[H])c([H])c(O[H])c([C@]([H])(O[H])C(C([H])([H])[H])=O)c1[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.18624
Chi 3 P
4.22476
Chi V 0
7.61207
Chi V 1
4.00131
Chi V 2
3.07545
C Count
10
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
2.72108
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.99
Chi 3 Ch
0
Dipole X
0.60143
Dipole Y
2.77193
Dipole Z
0.7511
Iac Mean
1.4041
Is Chiral
0
Suppress
0
Tcm Name
佩兰
Admet Bbb
-0.72
Chi V 3 C
0.49695
Chi V 3 P
1.86559
Es Sum D O
10.82
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
1
Hbd Count
2
Iac Total
35.1027
Jurs Rasa
0.68966
Jurs Rncg
0.29981
Jurs Rncs
9.44461
Jurs Rpcg
0.40848
Jurs Rpcs
2.95976
Jurs Rpsa
0.31033
Jurs Sasa
341.804
Jurs Tasa
235.73
Jurs Tpsa
106.075
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.5253
Shadow Xz
34.6792
Shadow Yz
21.294
Shadow Nu
2.87041
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/16.化湿药(9-9)/佩兰/Structure/2-(1'-hydroxy-2'-oxopropyl)-5-meth-ylphenol.mol2
Chi V 3 Ch
0
Dipole Mag
2.93419
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
18.758
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.89467
Kappa 2 Am
3.68153
Kappa 3 Am
2.138
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
4.804
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.109
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.376
Es Sum S Ch3
3.104
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-282.389
Jurs Dpsa 3
46.3893
Jurs Fnsa 1
0.91308
Jurs Fnsa 2
-1.15864
Jurs Fnsa 3
-0.12601
Jurs Fpsa 1
0.08691
Jurs Fpsa 2
0.03454
Jurs Fpsa 3
0.00971
Jurs Pnsa 1
312.097
Jurs Pnsa 2
-396.028
Jurs Pnsa 3
-43.0701
Jurs Ppsa 1
29.7077
Jurs Ppsa 3
3.31923
Jurs Wnsa 1
106.676
Jurs Wnsa 2
-135.364
Jurs Wnsa 3
-14.7215
Jurs Wpsa 1
10.1542
Jurs Wpsa 3
1.13452
Num Pi Bonds
0
Tcm Name En
Eupatorium fortunei
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
58.931
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
2
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
-1.222
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.187
Admet Ext Ppb
-2.11488
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
2
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 Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.9834
Shadow Xyfrac
0.63
Shadow Xzfrac
0.74712
Shadow Yzfrac
0.71943
Strain Energy
16.1
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
180.079
Molecular Sasa
351.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5428
Shadow Ylength
7.3604
Shadow Zlength
4.02128
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Molecular Savol
309.126
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.38875
Admet Solubility
-1.044
Minimized Energy
1.75
Molecular Weight
180.080
Molecular Volume
149.89
Molecular Weight
180.2
Molecule Formula
C10H12O3
Num Macro Chains
0
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.957
Admet Ext Hepatotoxic
-3.45471
Admet Unknown Alog P98
0
Molecular Surface Area
199.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
9.55307
Fda Maximum Daily Dose (Fdamdd)
0.229
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.2957
Admet Ext Ppb Applicability#Mdpvalue
0.973212
Molecular Fractional Polar Surface Area
0.288
Admet Ext Hepatotoxic Applicability#Md
11.2619
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002607
Quantitative Estimate Of Drug Likeness（Qed）
0.721