ITCMDBv1
IngredientID 19312

Foliosidine

C16H21NO5

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19312
Core Entity Id
24644
Source Entity Count
1
Preferred Name
Foliosidine
Name En
Pubchem Id
2837663
Smiles Canonical
CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
Molecular Formula
C16H21NO5
Molecular Weight
307.3460
Inchikey
IUPYLWAXGAJZQC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3
Isomeric Smiles
CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
Cas Id
Ob Score
Mol Logp
1.0577
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.8630
Polar Surface Area
79.2300
Molecular Volume
247.9800
Alogp
0.6620

Names

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

Name
Foliosidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Foliosidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Foliosidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Foliosidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Foliosidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
foliosidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21300-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
21300-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2520-38-9
Role
alias
Source
TCMBank
Preferred
No
Name
2520-38-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
8-(2,3-DIHYDROXY-3-METHOXYBUTOXY)-4-METHOXY-1-METHYLQUINOLIN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2,3-DIHYDROXY-3-METHOXYBUTOXY)-4-METHOXY-1-METHYLQUINOLIN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
8-(2,3-Dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2,3-Dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2(1H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACM2520389
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACM2520389
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1257061
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1257061
Role
alias
Source
SymMap_v2
Preferred
No
Name
COMTYGQAMQKQCJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
COMTYGQAMQKQCJ-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID70585157
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70585157
Role
alias
Source
SymMap_v2
Preferred
No
Name
Prestwick0_000667
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick0_000667
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick1_000667
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick1_000667
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick2_000667
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick2_000667
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000667
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick3_000667
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick_1030
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick_1030
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000075880
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-01000075880
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(2S)-2,3-Dihydroxy-3-Methyl-Butoxy]-4-Methoxy-1-Methyl-Carbostyril
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-[(2S)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-[(2s)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methyl-2-quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS037446608
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00035533
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

21300-44-72520-38-98-(2,3-DIHYDROXY-3-METHOXYBUTOXY)-4-METHOXY-1-METHYLQUINOLIN-2-ONE8-(2,3-Dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2(1H)-one8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2(1H)-one8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2-oneACM2520389CHEMBL1257061COMTYGQAMQKQCJ-UHFFFAOYSA-NDTXSID70585157Prestwick0_000667Prestwick1_000667Prestwick2_000667Prestwick3_000667Prestwick_1030SR-010000758808-[(2S)-2,3-Dihydroxy-3-Methyl-Butoxy]-4-Methoxy-1-Methyl-Carbostyril8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methyl-2-quinolinone8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methylquinolin-2-oneAKOS037446608ZINC00035533

Cross References

Trusted external identifiers retained for this final record.

Cas
2520-38-9
Herb
HBIN026630HBIN013561
Tcmid
7853
Tcmsp
MOL003846
Sym Map
SMIT15405SMIT05859
Tcm Id
246474329
Pub Chem
2837663673471
Tcmbank
TCMBANKIN047293TCMBANKIN005500
Etcm Ingredient
Foliosidine
Itcmdb Generated
ITX-INGREDIENT-9B0ED02479BF

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.06148
Jx
2.22168
Jy
2.35543
Bic
0.84484
Cic
0.39795
Phi
4.67111
Sic
0.91076
Log D
0.662
Sc 0
22
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
0.662
Chi 0
16.4912
Chi 1
10.2522
Chi 2
10.017
In Ch I
InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3
Mol Wt
307.346
Pmi X
122.574
Energy
19.87
Sc 3 C
11
Sc 3 P
43
Smiles
CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
Zagreb
114
Chi 3 C
2.57882
Chi 3 P
7.90906
Chi V 0
13.1602
Chi V 1
6.95382
Chi V 2
5.74274
Kappa 1
18.3403
Kappa 2
7.26643
Kappa 3
4.11033
Mol Log P
1.0577
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.618
Chi 3 Ch
0
Dipole X
-1.12911
Dipole Y
-6.73912
Dipole Z
2.26981
Iac Mean
1.52281
In Ch Ikey
IUPYLWAXGAJZQC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.218
Chi V 3 C
1.27219
Chi V 3 P
3.6171
Es Sum D O
12
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
65.4811
Jurs Rasa
0.71221
Jurs Rncg
0.17532
Jurs Rncs
5.6732
Jurs Rpcg
0.27387
Jurs Rpcs
2.24906
Jurs Rpsa
0.28778
Jurs Sasa
494.777
Jurs Tasa
352.387
Jurs Tpsa
142.39
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
83.7978
Shadow Xz
52.3477
Shadow Yz
32.5903
Shadow Nu
2.78083
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3110.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.20018
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
19.628
Es Sum Ss O
10.857
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6373
Kappa 2 Am
6.17676
Kappa 3 Am
3.38454
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.311
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.758
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.414
Es Sum Dss C
0.245
Es Sum S Ch3
6.147
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.461
Jurs Dpsa 1
-142.148
Jurs Dpsa 3
62.6677
Jurs Fnsa 1
0.64364
Jurs Fnsa 2
-1.4233
Jurs Fnsa 3
-0.10794
Jurs Fpsa 1
0.35635
Jurs Fpsa 2
0.31876
Jurs Fpsa 3
0.01872
Jurs Pnsa 1
318.462
Jurs Pnsa 2
-704.212
Jurs Pnsa 3
-53.4018
Jurs Ppsa 1
176.314
Jurs Ppsa 3
9.26593
Jurs Wnsa 1
157.568
Jurs Wnsa 2
-348.427
Jurs Wnsa 3
-26.4219
Jurs Wpsa 1
87.2361
Jurs Wpsa 3
4.58456
Num Pi Bonds
0
Admet Psa 2 D
80.144
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.09
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.051
Es Sum Sss Nh
0
Es Sum Ssss C
-1.27
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
0.662
Admet Ext Ppb
-2.77986
Drug Likeness
0.863
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
1
Es Count Dss C
2
Es Count S Ch3
4
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
6
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
2.89529
Shadow Xyfrac
0.59225
Shadow Xzfrac
0.60256
Shadow Yzfrac
0.64052
Strain Energy
20.68
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
307.142
Molecular Sasa
495.794
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.543
Shadow Ylength
9.10313
Shadow Zlength
5.58932
Admet Bbb Level
3
Isomeric Smiles
CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
Molecular Savol
432.328
Molecule Weight
307.38
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.89726
Admet Solubility
-1.377
Canonical Smiles
CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
Herb Alias Names
21300-44-78-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2(1H)-one8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2-oneSR-01000075880Prestwick_1030Prestwick0_000667Prestwick1_000667Prestwick2_000667Prestwick3_000667
Minimized Energy
-0.81
Molecular Weight
307.140
Molecular Volume
247.98
Molecular Weight
307.34 g/mol
Molecule Formula
C16H21NO5
Num Macro Chains
0
Molecular Formula
C16H21NO5
Molecular Formula
C16H21NO5
Molecular Formula
C16H21NO5
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
121.68
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.36
Admet Ext Hepatotoxic
-2.70257
Admet Unknown Alog P98
0
Molecular Surface Area
340.49
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
79.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
18.0038
Fda Maximum Daily Dose (Fdamdd)
0.052
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6949
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
12.475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.863