ITCMDBv1
IngredientID 3083

Edulinine

C16H21NO4

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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3083
Core Entity Id
6615
Source Entity Count
1
Preferred Name
Edulinine
Name En
Pubchem Id
10902387
Smiles Canonical
CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
Molecular Formula
C16H21NO4
Molecular Weight
291.3470
Inchikey
NHNXJYYEQLVCAZ-CYBMUJFWSA-N
Inchi
InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m0/s1
Isomeric Smiles
CC(C)([C@@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
Cas Id
27495-36-9
Ob Score
15.3996
Mol Logp
1.2214
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.8880
Polar Surface Area
69.9900
Molecular Volume
245.9300
Alogp
0.8950

Names

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

Name
3-[(2R)-2,3-Dihydroxy-3-Methyl-Butyl]-4-Methoxy-1-Methyl-Carbostyril
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[(2S)-2,3-Dihydroxy-3-Methyl-Butyl]-4-Methoxy-1-Methyl-Carbostyril
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Edulinine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[(2R)-2,3-Dihydroxy-3-Methyl-Butyl]-4-Methoxy-1-Methyl-Carbostyril
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[(2R)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2S)-2,3-Dihydroxy-3-Methyl-Butyl]-4-Methoxy-1-Methyl-Carbostyril
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[(2S)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2r)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[(2r)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[(2s)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[(2s)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Edulinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Edulinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Edulinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Edulinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
edulinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
臭草;似肉托果叶蜜茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Quinolinone, 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Quinolinone, 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
27495-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27495-36-9
Role
alias
Source
TCMBank
Preferred
No
Name
27495-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,3-Dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,3-Dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-2-quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-2-quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
C16H21NO4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16H21NO4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10950183
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10950183
Role
alias
Source
HERB_v2
Preferred
No
Name
Edulinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Edulinine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[(2R)-2,3-Dihydroxy-3-Methyl-Butyl]-4-Methoxy-1-Methyl-Carbostyril3-[(2S)-2,3-Dihydroxy-3-Methyl-Butyl]-4-Methoxy-1-Methyl-Carbostyril臭草;似肉托果叶蜜茱萸CHOU CAOCommon Rue2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-, (R)-2(1H)-Quinolinone, 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-27495-36-93-(2,3-Dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2(1H)-one3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-2-quinolinone3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-2-quinolinone3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-oneC16H21NO4DTXSID10950183

Cross References

Trusted external identifiers retained for this final record.

Cas
27495-36-9
Herb
HBIN007055HBIN007057HBIN024857
Npass
NPC324424NPC76006
Tcmid
6707
Tcmsp
MOL003387MOL005094
Sym Map
SMIT05467SMIT06902SMIT15225
Pub Chem
10902387161570356087
Tcmbank
TCMBANKIN018721TCMBANKIN023009TCMBANKIN034141TCMBANKIN051048
Etcm Ingredient
Edulinine
Itcmdb Generated
ITX-INGREDIENT-DDB21883BF43ITX-INGREDIENT-F32FA45D46C3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78494
Jx
2.41991
Jy
2.53513
Bic
0.79601
Cic
0.60737
Phi
4.1825
Sic
0.86171
Log D
0.894
Sc 0
21
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
0.895
Chi 0
15.7841
Chi 1
9.76907
Chi 2
9.56913
In Ch I
InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m0/s1InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
Mol Wt
291.347
Pmi X
119.863
Cas Id
27495-36-9
Energy
29.69
Sc 3 C
11
Sc 3 P
43
Smiles
CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
Zagreb
110
Chi 3 C
2.49938
Chi 3 P
7.7303
Chi V 0
12.752
Chi V 1
6.82055
Chi V 2
5.7667
Kappa 1
17.3554
Kappa 2
6.62993
Kappa 3
3.50459
Mol Log P
1.2214
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.674
Chi 3 Ch
0
Dipole X
1.39134
Dipole Y
1.57899
Dipole Z
-1.75749
Iac Mean
1.48187
In Ch Ikey
NHNXJYYEQLVCAZ-CYBMUJFWSA-NNHNXJYYEQLVCAZ-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
15.3996198515.3996215.426.96683626.9668363726.967
Suppress
0
Tcm Name
臭草;似肉托果叶蜜茱萸
Admet Bbb
-1.004
Chi V 3 C
1.29535
Chi V 3 P
3.76397
Es Sum D O
12.515
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
2
Hbd Count
1
Iac Total
62.2387
Jurs Rasa
0.77614
Jurs Rncg
0.2002
Jurs Rncs
5.23398
Jurs Rpcg
0.35844
Jurs Rpcs
2.8569
Jurs Rpsa
0.22385
Jurs Sasa
465.537
Jurs Tasa
361.323
Jurs Tpsa
104.214
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
79.0105
Shadow Xz
47.5361
Shadow Yz
35.9305
Shadow Nu
2.37999
Tcm Name2
CHOU CAO
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2666.mol2
Reference
6, 1625, 1626, 5405
Chi V 3 Ch
0
Dipole Mag
2.74186
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
19.977
Es Sum Ss O
5.401
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6942
Kappa 2 Am
5.59649
Kappa 3 Am
2.8542
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
7.431
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.57
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.596
Es Sum S Ch3
6.204
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.531
Jurs Dpsa 1
-160.248
Jurs Dpsa 3
50.7181
Jurs Fnsa 1
0.67211
Jurs Fnsa 2
-1.30858
Jurs Fnsa 3
-0.09459
Jurs Fpsa 1
0.32788
Jurs Fpsa 2
0.22709
Jurs Fpsa 3
0.01436
Jurs Pnsa 1
312.893
Jurs Pnsa 2
-609.189
Jurs Pnsa 3
-44.031
Jurs Ppsa 1
152.645
Jurs Ppsa 3
6.68713
Jurs Wnsa 1
145.663
Jurs Wnsa 2
-283.6
Jurs Wnsa 3
-20.4981
Jurs Wpsa 1
71.0617
Jurs Wpsa 3
3.11311
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
71.214
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
0.031
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.056
Es Sum Sss Nh
0
Es Sum Ssss C
-1.291
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
0.895
Admet Ext Ppb
-0.271725
Drug Likeness
0.888
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
3.05691
Shadow Xyfrac
0.59323
Shadow Xzfrac
0.62119
Shadow Yzfrac
0.64206
Strain Energy
18.11
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
291.147
Molecular Sasa
476.852
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4954
Shadow Ylength
9.86897
Shadow Zlength
5.67033
Admet Bbb Level
3
Isomeric Smiles
CC(C)([C@@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)OCC(C)([C@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
Molecular Savol
414.544
Molecule Weight
291.38
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.57114
Admet Solubility
-1.491
Canonical Smiles
CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
Herb Alias Names
Edulinine27495-36-93-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-oneDTXSID109501833-(2,3-Dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2(1H)-one2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-, (R)-2(1H)-Quinolinone, 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-
Minimized Energy
11.58
Molecular Weight
291.150
Molecular Volume
245.93
Molecular Weight
291.34291.34 g/mol291.342
Molecule Formula
C16H21NO4
Num Macro Chains
0
Molecular Formula
C16H21NO4
Molecular Formula
C16H21NO4
Molecular Formula
C16H21NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
115.649
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.431
Admet Ext Hepatotoxic
-2.02056
Admet Unknown Alog P98
0
Molecular Surface Area
327.15
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
5
Molecular Polar Surface Area
69.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.242
Admet Ext Ppb Applicability#Md
13.0113
Fda Maximum Daily Dose (Fdamdd)
0.072
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5639
Admet Ext Ppb Applicability#Mdpvalue
0.005397
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
12.5893
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.888