ITCMDBv1
IngredientID 11696

Atalafoline b

C16H15NO6

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11696
Core Entity Id
16170
Source Entity Count
1
Preferred Name
Atalafoline b
Name En
Pubchem Id
5320991
Smiles Canonical
CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O
Molecular Formula
C16H15NO6
Molecular Weight
317.2970
Inchikey
VPIBIZOGMALERE-UHFFFAOYSA-N
Inchi
InChI=1S/C16H15NO6/c1-17-12-7(4-5-9(22-2)15(12)20)14(19)11-8(18)6-10(23-3)16(21)13(11)17/h4-6,18,20-21H,1-3H3
Isomeric Smiles
CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O
Cas Id
Ob Score
Mol Logp
1.8257
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.4920
Polar Surface Area
99.4600
Molecular Volume
234.9500
Alogp
2.4010

Names

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

Name
Atalafoline B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atalafoline b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atalafoline b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atalafoline b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,5-trihydroxy-3,6-dimethoxy-10-methylacridin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,5-trihydroxy-3,6-dimethoxy-10-methylacridin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
114216-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
114216-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9(10H)-Acridinone, 1,4,5-trihydroxy-3,6-dimethoxy-10-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9(10H)-Acridinone, 1,4,5-trihydroxy-3,6-dimethoxy-10-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50150680
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50150680
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-1,4,5-trihydroxy-3,6-dimethoxyacridine-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-1,4,5-trihydroxy-3,6-dimethoxyacridine-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
东风橘叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FENG JU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Boxleaf Atalantia Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,4,5-trihydroxy-3,6-dimethoxy-10-methylacridin-9-one114216-93-29(10H)-Acridinone, 1,4,5-trihydroxy-3,6-dimethoxy-10-methyl-DTXSID50150680N-Methyl-1,4,5-trihydroxy-3,6-dimethoxyacridine-9-one东风橘叶DONG FENG JU YEBoxleaf Atalantia Leaf

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017264
Npass
NPC60642
Tcmid
1954
Pub Chem
5320991
Tcmbank
TCMBANKIN002115TCMBANKIN052069
Etcm Ingredient
Atalafoline B
Itcmdb Generated
ITX-INGREDIENT-C6262A1BE8E7ITX-INGREDIENT-0EEAF559FD8F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.79508
Jx
2.26102
Jy
2.39279
Bic
0.75901
Cic
0.72847
Phi
3.66982
Sic
0.83896
Log D
2.266
Sc 0
23
Sc 1
25
Sc 2
38
Alog P
2.401
Chi 0
16.8864
Chi 1
10.9171
Chi 2
9.95936
In Ch I
InChI=1S/C16H15NO6/c1-17-12-7(4-5-9(22-2)15(12)20)14(19)11-8(18)6-10(23-3)16(21)13(11)17/h4-6,18,20-21H,1-3H3
Mol Wt
317.297
Pmi X
134.638
Energy
38.78
Sc 3 C
11
Sc 3 P
57
Smiles
CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O
Zagreb
126
Chi 3 C
1.80825
Chi 3 P
9.38807
Chi V 0
12.7456
Chi V 1
6.73215
Chi V 2
5.0709
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
2.70852
Mol Log P
1.8257
Sc 3 Ch
0
Alog P Mr
81.967
Chi 3 Ch
0
Dipole X
3.37244
Dipole Y
0.12762
Dipole Z
0.00011
Iac Mean
1.61337
In Ch Ikey
VPIBIZOGMALERE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
东风橘叶
Admet Bbb
-1.009
Chi V 3 C
0.70351
Chi V 3 P
3.91497
Es Sum D O
12.687
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
3
Hbd Count
3
Iac Total
61.3081
Jurs Rasa
0.63597
Jurs Rncg
0.15155
Jurs Rncs
5.78089
Jurs Rpcg
0.18354
Jurs Rpcs
1.37429
Jurs Rpsa
0.36402
Jurs Sasa
467.502
Jurs Tasa
297.319
Jurs Tpsa
170.183
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.992
Shadow Xz
44.1973
Shadow Yz
24.0714
Shadow Nu
4.56641
Tcm Name2
DONG FENG JU YE
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/720.mol2
Reference
91
Chi V 3 Ch
0
Dipole Mag
3.37486
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
30.838
Es Sum Ss O
10.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5998
Kappa 2 Am
5.41071
Kappa 3 Am
2.06533
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.134
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.247
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.513
Es Sum S Ch3
4.285
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.418
Jurs Dpsa 1
-41.9331
Jurs Dpsa 3
72.4994
Jurs Fnsa 1
0.54484
Jurs Fnsa 2
-1.29417
Jurs Fnsa 3
-0.12863
Jurs Fpsa 1
0.45515
Jurs Fpsa 2
0.49245
Jurs Fpsa 3
0.02645
Jurs Pnsa 1
254.718
Jurs Pnsa 2
-605.025
Jurs Pnsa 3
-60.1329
Jurs Ppsa 1
212.785
Jurs Ppsa 3
12.3665
Jurs Wnsa 1
119.081
Jurs Wnsa 2
-282.85
Jurs Wnsa 3
-28.1123
Jurs Wpsa 1
99.4773
Jurs Wpsa 3
5.78134
Num Pi Bonds
0
Tcm Name En
Boxleaf Atalantia Leaf
Admet Psa 2 D
100.959
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
3
Es Count Ss O
2
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
7
Num H Donors
3
Admet Alog P98
2.401
Admet Ext Ppb
1.58121
Drug Likeness
0.492
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
1
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
3.04755
Shadow Xyfrac
0.63019
Shadow Xzfrac
0.83689
Shadow Yzfrac
0.79629
Strain Energy
30.69
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
317.09
Molecular Sasa
484.835
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5292
Shadow Ylength
8.88896
Shadow Zlength
3.40074
Admet Bbb Level
3
Isomeric Smiles
CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O
Molecular Savol
430.009
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.77951
Admet Solubility
-3.303
Canonical Smiles
CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O
Herb Alias Names
114216-93-29(10H)-Acridinone, 1,4,5-trihydroxy-3,6-dimethoxy-10-methyl-1,4,5-trihydroxy-3,6-dimethoxy-10-methylacridin-9-oneN-Methyl-1,4,5-trihydroxy-3,6-dimethoxyacridine-9-oneDTXSID50150680
Minimized Energy
8.09
Molecular Weight
317.090
Molecular Volume
234.95
Molecular Weight
317.293
Num Macro Chains
0
Molecular Formula
C16H15NO6
Molecular Formula
C16H15NO6
Molecular Formula
C16H15NO6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
157.182
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.543
Admet Ext Hepatotoxic
1.63911
Admet Unknown Alog P98
0
Molecular Surface Area
314.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
99.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
12.0179
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.3057
Admet Ext Ppb Applicability#Mdpvalue
0.09096
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
12.9336
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000003
Quantitative Estimate Of Drug Likeness（Qed）
0.492