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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31962
- Core Entity Id
- 38716
- Source Entity Count
- 1
- Preferred Name
- Robustaol b
- Name En
- Pubchem Id
- 5320990
- Smiles Canonical
- CC(C)C(=O)C1=C(C=C(C=C1OC)O)O
- Molecular Formula
- C11H14O4
- Molecular Weight
- 210.2290
- Inchikey
- BONNBLZTHDEOEP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O4/c1-6(2)11(14)10-8(13)4-7(12)5-9(10)15-3/h4-6,12-13H,1-3H3
- Isomeric Smiles
- CC(C)C(=O)C1=C(C=C(C=C1OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9451
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7480
- Polar Surface Area
- 66.7600
- Molecular Volume
- 172.8700
- Alogp
- 2.1980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robustaol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustaol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Robustaol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
robustaol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,4-dihydroxy-6-methoxyphenyl)-2-methyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxyphenyl)-2-methyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxyphenyl)-2-methylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxyphenyl)-2-methylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL444423
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444423
Role
alias
Source
HERB_v2
Preferred
No
Name
大叶桉叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE AN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swamp Mahogany Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,4-dihydroxy-6-methoxyphenyl)-2-methyl-1-propanone1-(2,4-dihydroxy-6-methoxyphenyl)-2-methylpropan-1-oneCHEMBL444423大叶桉叶DA YE AN YESwamp Mahogany Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042364
Npass
NPC212379
Tcmid
18853
Pub Chem
5320990
Tcmbank
TCMBANKIN008542TCMBANKIN052870
Etcm Ingredient
Robustaol B
Itcmdb Generated
ITX-INGREDIENT-6B9988F70F28ITX-INGREDIENT-EAB735A25F30
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
3.20165
Jy
3.36657
Bic
0.82555
Cic
0.39999
Phi
3.57344
Sic
0.89761
Log D
2.089
Sc 0
15
Sc 1
15
Sc 2
21
Alog P
2.198
Chi 0
11.5854
Chi 1
6.96843
Chi 2
6.40267
In Ch I
InChI=1S/C11H14O4/c1-6(2)11(14)10-8(13)4-7(12)5-9(10)15-3/h4-6,12-13H,1-3H3
Mol Wt
210.229
Pmi X
83.6128
Energy
21.83
Sc 3 C
6
Sc 3 P
26
Smiles
CC(C)C(=O)C1=C(C=C(C=C1OC)O)O
Zagreb
72
Chi 3 C
1.32793
Chi 3 P
4.86373
Chi V 0
8.94297
Chi V 1
4.61178
Chi V 2
3.5611
Kappa 1
13.0667
Kappa 2
5.36507
Kappa 3
2.98224
Mol Log P
1.9451
Sc 3 Ch
0
Alog P Mr
55.513
Chi 3 Ch
0
Dipole X
-1.03205
Dipole Y
-1.70813
Dipole Z
0.28204
Iac Mean
1.43188
In Ch Ikey
BONNBLZTHDEOEP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大叶桉叶
Admet Bbb
-0.548
Chi V 3 C
0.60811
Chi V 3 P
2.0568
Es Sum D O
11.734
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
2
Hbd Count
2
Iac Total
41.5247
Jurs Rasa
0.67008
Jurs Rncg
0.2445
Jurs Rncs
12.8891
Jurs Rpcg
0.30283
Jurs Rpcs
1.68225
Jurs Rpsa
0.32991
Jurs Sasa
374.137
Jurs Tasa
250.704
Jurs Tpsa
123.432
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
59.3318
Shadow Xz
36.6494
Shadow Yz
30.0922
Shadow Nu
2.31337
Tcm Name2
DA YE AN YE
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/7368.mol2
Reference
1067, 1181
Chi V 3 Ch
0
Dipole Mag
2.01553
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
18.78
Es Sum Ss O
4.937
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8426
Kappa 2 Am
4.52616
Kappa 3 Am
2.41418
Num Hdonors
2
Num Chains
6
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
2.424
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.091
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.219
Es Sum S Ch3
4.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-169.322
Jurs Dpsa 3
54.1919
Jurs Fnsa 1
0.72628
Jurs Fnsa 2
-1.07153
Jurs Fnsa 3
-0.12932
Jurs Fpsa 1
0.27371
Jurs Fpsa 2
0.15381
Jurs Fpsa 3
0.01552
Jurs Pnsa 1
271.729
Jurs Pnsa 2
-400.897
Jurs Pnsa 3
-48.382
Jurs Ppsa 1
102.407
Jurs Ppsa 3
5.80998
Jurs Wnsa 1
101.664
Jurs Wnsa 2
-149.99
Jurs Wnsa 3
-18.1015
Jurs Wpsa 1
38.3142
Jurs Wpsa 3
2.17372
Num Pi Bonds
0
Tcm Name En
Swamp Mahogany Leaf
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.242
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.198
Admet Ext Ppb
-3.67352
Drug Likeness
0.748
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
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.04571
Shadow Xyfrac
0.56215
Shadow Xzfrac
0.65543
Shadow Yzfrac
0.65957
Strain Energy
20.7
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
210.089
Molecular Sasa
387.844
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3734
Shadow Ylength
9.27993
Shadow Zlength
4.91637
Admet Bbb Level
3
Isomeric Smiles
CC(C)C(=O)C1=C(C=C(C=C1OC)O)O
Molecular Savol
339.944
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.771054
Admet Solubility
-2.175
Canonical Smiles
CC(C)C(=O)C1=C(C=C(C=C1OC)O)O
Herb Alias Names
CHEMBL4444231-(2,4-dihydroxy-6-methoxyphenyl)-2-methylpropan-1-one1-(2,4-dihydroxy-6-methoxyphenyl)-2-methyl-1-propanone
Minimized Energy
1.13
Molecular Weight
210.090
Molecular Volume
172.87
Molecular Weight
210.23 g/mol
Num Macro Chains
0
Molecular Formula
C11H14O4
Molecular Formula
C11H14O4
Molecular Formula
C11H14O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.757
Admet Ext Hepatotoxic
-0.831976
Admet Unknown Alog P98
0
Molecular Surface Area
232.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.31
Admet Ext Ppb Applicability#Md
10.3082
Fda Maximum Daily Dose (Fdamdd)
0.283
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3364
Admet Ext Ppb Applicability#Mdpvalue
0.812676
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
9.39213
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001407
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.274085
Quantitative Estimate Of Drug Likeness（Qed）
0.748