ITCMDBv1
IngredientID 31961

Robustaol a

C25H30O9

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31961
Core Entity Id
38715
Source Entity Count
1
Preferred Name
Robustaol a
Name En
Pubchem Id
442541
Smiles Canonical
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
Molecular Formula
C25H30O9
Molecular Weight
474.5060
Inchikey
VQIUVVRPDIFIPV-UHFFFAOYSA-N
Inchi
InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3
Isomeric Smiles
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
Cas Id
Ob Score
Mol Logp
4.0024
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
9
Drug Likeness
0.2670
Polar Surface Area
161.5800
Molecular Volume
391.0100
Alogp
4.8070

Names

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

Name
Robustaol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustaol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Robustaol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robustaol a
Role
preferred
Source
HERB_v2
Preferred
Yes
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
Name
3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
78411-76-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
78411-76-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D1K
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D1K
Role
alias
Source
HERB_v2
Preferred
No
Name
C09968
Role
alias
Source
HERB_v2
Preferred
No
Name
C09968
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8882
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8882
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331869
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331869
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108169
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108169
Role
alias
Source
HERB_v2
Preferred
No
Name
Robustaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶桉叶;伯氏桉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE AN YE;BO SHI AN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swamp Mahogany Leaf ;Berghe EucaIyptus*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

大叶桉叶DA YE AN YESwamp Mahogany Leaf3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde78411-76-4AC1L9D1KC09968CHEBI:8882DTXSID80331869Q27108169Robustaol大叶桉叶;伯氏桉DA YE AN YE;BO SHI ANSwamp Mahogany Leaf ;Berghe EucaIyptus*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042363HBIN042362
Npass
NPC79034
Tcmid
1885231921
Tcm Id
109223796
Pub Chem
442541
Tcmbank
TCMBANKIN040100TCMBANKIN057123TCMBANKIN059676
Etcm Ingredient
Robustaol A
Itcmdb Generated
ITX-INGREDIENT-A764C73C2FCEITX-INGREDIENT-7BFDDB70780C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68233
Jx
2.77883
Jy
2.90412
Bic
0.67449
Cic
1.40513
Phi
8.59492
Sic
0.7238
Log D
3.933
Sc 0
34
Sc 1
35
Sc 2
52
Alog P
4.807
Chi 0
26.066
Chi 1
15.7919
Chi 2
14.727
In Ch I
InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3
Mol Wt
474.5060000000003
Pmi X
314.278
Energy
84.65
Sc 3 C
16
Sc 3 P
72
Smiles
C([H])(C([H])([H])[H])(C(=O)c1c(O[H])c(C([H])([H])c2c(O[H])c(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c(O[H])c(C([H])=O)c2O[H])c(O[H])c(C([H])([H])[H])c1OC([H])([H])[H])C([H])([H])[H]CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
Zagreb
174
Chi 3 C
3.09098
Chi 3 P
12.5186
Chi V 0
20.0153
Chi V 1
10.73
Chi V 2
8.85679
Kappa 1
30.2253
Kappa 2
12.497
Kappa 3
6.12345
Mol Log P
4.002420000000005
Sc 3 Ch
0
Alog P Mr
126.144
Chi 3 Ch
0
Dipole X
-0.23531
Dipole Y
0.49017
Dipole Z
-0.54153
Iac Mean
1.44011
In Ch Ikey
VQIUVVRPDIFIPV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大叶桉叶
Chi V 3 C
1.6575
Chi V 3 P
5.60568
Es Sum D O
37.065
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
4
Hbd Count
5
Iac Total
92.1675
Jurs Rasa
0.69028
Jurs Rncg
0.10777
Jurs Rncs
1.9631
Jurs Rpcg
0.12158
Jurs Rpcs
0.52858
Jurs Rpsa
0.30971
Jurs Sasa
674.598
Jurs Tasa
465.663
Jurs Tpsa
208.935
Num Atoms
34
Num Bonds
35
Num Rings
2
Shadow Xy
128.38
Shadow Xz
72.5247
Shadow Yz
43.8123
Shadow Nu
3.57604
Tcm Name2
DA YE AN YE
V Adj Equ
381.062
V Adj Mag
429.05
Mol2 Path
/TCM_database/2007_3d_all/18867.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.76739
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
53.508
Es Sum Ss O
5.237
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.4545
Kappa 2 Am
10.6441
Kappa 3 Am
5.02491
Num Hdonors
5
Num Chains
15
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-5.469
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.131
Es Sum Dss C
-1.136
Es Sum S Ch3
9.458
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.749
Jurs Dpsa 3
98.1977
Jurs Fnsa 1
0.72216
Jurs Fnsa 2
-2.41323
Jurs Fnsa 3
-0.12575
Jurs Fpsa 1
0.27783
Jurs Fpsa 2
0.3889
Jurs Fpsa 3
0.01981
Jurs Pnsa 1
487.173
Jurs Pnsa 2
-1627.96
Jurs Pnsa 3
-84.8304
Jurs Ppsa 1
187.424
Jurs Ppsa 3
13.3673
Jurs Wnsa 1
328.646
Jurs Wnsa 2
-1098.22
Jurs Wnsa 3
-57.2264
Jurs Wpsa 1
126.436
Jurs Wpsa 3
9.01756
Num Pi Bonds
0
Tcm Name En
Swamp Mahogany Leaf
Admet Psa 2 D
164.91
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.629
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.668
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
4.807
Admet Ext Ppb
-0.523281
Drug Likeness
0.267
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
6
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
9
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
34
Rad Of Gyration
3.84875
Shadow Xyfrac
0.6345
Shadow Xzfrac
0.72046
Shadow Yzfrac
0.77434
Strain Energy
62.39
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
474.189
Molecular Sasa
696.786
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.9731
Shadow Ylength
10.6641
Shadow Zlength
5.30559
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
Molecular Savol
611.794
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.69555
Admet Solubility
-5.367
Canonical Smiles
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
Herb Alias Names
78411-76-43-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehydeC09968AC1L9D1KCHEBI:8882DTXSID80331869Q27108169
Minimized Energy
22.26
Molecular Weight
474.190
Molecular Volume
391.01
Molecular Weight
474.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H30O9
Molecular Formula
C25H30O9
Molecular Formula
C25H30O9
Num Rotatable Bonds
9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
280.707
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-3.198
Admet Ext Hepatotoxic
1.01838
Admet Unknown Alog P98
0
Molecular Surface Area
503.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
161.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.402
Admet Ext Ppb Applicability#Md
13.1933
Fda Maximum Daily Dose (Fdamdd)
0.261
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.7593
Admet Ext Ppb Applicability#Mdpvalue
0.002835
Molecular Fractional Polar Surface Area
0.32
Admet Ext Hepatotoxic Applicability#Md
11.9755
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000179
Quantitative Estimate Of Drug Likeness（Qed）
0.267