ITCMDBv1
IngredientID 14814

Clausenamide

C18H19NO3

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Herb: 2Ingredient: 1Reference: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14814
Core Entity Id
19630
Source Entity Count
1
Preferred Name
Clausenamide
Name En
Pubchem Id
128412
Smiles Canonical
CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O
Molecular Formula
C18H19NO3
Molecular Weight
297.3540
Inchikey
WGYGSZOQGYRGIP-MWDXBVQZSA-N
Inchi
InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1
Isomeric Smiles
CN1[C@@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O
Cas Id
Ob Score
Mol Logp
1.7053
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.9060
Polar Surface Area
60.7700
Molecular Volume
240.4400
Alogp
1.5060

Names

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

Name
Clausenamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clausenamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clausenamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clausenamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Clausenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Clausenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5S)-3-HYDROXY-5-[(R)-HYDROXY-PHENYL-METHYL]-1-METHYL-4-PHENYL-P YRROLIDIN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
103541-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
103541-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
109905-95-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
109905-95-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508970
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoclausenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoclausenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zetaclausenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zetaclausenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
黄皮叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG PI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Wampee Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Neoclausenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)Neoclausenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507740
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Clausenamide(3R,4S,5S)-3-HYDROXY-5-[(R)-HYDROXY-PHENYL-METHYL]-1-METHYL-4-PHENYL-P YRROLIDIN-2-ONE(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one103541-15-7109905-95-53-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-oneCHEMBL508970NeoclausenamideZetaclausenamide黄皮叶HUANG PI YEChinese Wampee Leaf(+)-Neoclausenamide(+)Neoclausenamide(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-oneCHEMBL507740

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021039HBIN036589
Npass
NPC475598NPC293377
Tcmid
378915358
Tcm Id
104301267416632
Pub Chem
12841210149519
Tcmbank
TCMBANKIN016433TCMBANKIN026258TCMBANKIN056737
Etcm Ingredient
ClausenamideNeoclausenamide
Itcmdb Generated
ITX-INGREDIENT-340FDA1036BFITX-INGREDIENT-287A7630C0BEITX-INGREDIENT-5780BF21302D

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.86763
Jx
1.9589
Jy
2.02225
Bic
0.57882
Cic
1.59179
Phi
3.96253
Sic
0.64304
Log D
1.506
Sc 0
22
Sc 1
24
Sc 2
34
Alog P
1.506
Chi 0
15.6899
Chi 1
10.6091
Chi 2
9.38734
In Ch I
InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1
Mol Wt
297.354
Pmi X
190.7
Energy
56.05
Sc 3 C
8
Sc 3 P
48
Smiles
CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O
Zagreb
116
Chi 3 C
1.32535
Chi 3 P
8.51206
Chi V 0
12.3328
Chi V 1
7.33693
Chi V 2
5.67655
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.29861
Mol Log P
1.7053
Sc 3 Ch
0
Alog P Mr
83.359
Chi 3 Ch
0
Dipole X
1.65826
Dipole Y
-3.54597
Dipole Z
1.04546
Iac Mean
1.44232
In Ch Ikey
WGYGSZOQGYRGIP-MWDXBVQZSA-N
Is Chiral
0
Tcm Name
黄皮叶
Admet Bbb
-0.674
Chi V 3 C
0.70561
Chi V 3 P
4.40501
Es Sum D O
12.199
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
1
Hbd Count
2
Iac Total
59.1355
Jurs Rasa
0.75737
Jurs Rncg
0.19329
Jurs Rncs
5.84049
Jurs Rpcg
0.41353
Jurs Rpcs
3.19617
Jurs Rpsa
0.24262
Jurs Sasa
473.564
Jurs Tasa
358.666
Jurs Tpsa
114.897
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
79.6209
Shadow Xz
51.0237
Shadow Yz
39.5671
Shadow Nu
2.0708
Tcm Name2
HUANG PI YE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6189.mol2
Reference
1182
Chi V 3 Ch
0
Dipole Mag
4.05175
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
21.098
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7542
Kappa 2 Am
5.90853
Kappa 3 Am
2.54734
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
18.628
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.592
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.353
Es Sum S Ch3
1.63
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.458
Jurs Dpsa 1
-323.334
Jurs Dpsa 3
58.6446
Jurs Fnsa 1
0.84138
Jurs Fnsa 2
-1.68202
Jurs Fnsa 3
-0.11435
Jurs Fpsa 1
0.15861
Jurs Fpsa 2
0.09355
Jurs Fpsa 3
0.00949
Jurs Pnsa 1
398.449
Jurs Pnsa 2
-796.542
Jurs Pnsa 3
-54.1494
Jurs Ppsa 1
75.1146
Jurs Ppsa 3
4.4952
Jurs Wnsa 1
188.691
Jurs Wnsa 2
-377.213
Jurs Wnsa 3
-25.6432
Jurs Wpsa 1
35.5716
Jurs Wpsa 3
2.12876
Num Pi Bonds
0
Tcm Name En
Chinese Wampee Leaf
Admet Psa 2 D
62.284
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.923
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
1.506
Admet Ext Ppb
-1.7682
Drug Likeness
0.906
Es Count Aa Ch
10
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
1
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.17286
Shadow Xyfrac
0.5976
Shadow Xzfrac
0.60063
Shadow Yzfrac
0.61497
Strain Energy
36.5
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
297.136
Molecular Sasa
484.315
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2633
Shadow Ylength
10.0454
Shadow Zlength
6.40489
Admet Bbb Level
3
Isomeric Smiles
CN1[C@@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O
Molecular Savol
425.833
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17079
Admet Solubility
-1.977
Canonical Smiles
CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O
Herb Alias Names
103541-15-7(+)-Clausenamide109905-95-5(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one3-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-oneNeoclausenamide(3R,4S,5S)-3-HYDROXY-5-[(R)-HYDROXY-PHENYL-METHYL]-1-METHYL-4-PHENYL-P YRROLIDIN-2-ONEZetaclausenamideCHEMBL508970
Minimized Energy
19.55
Molecular Weight
297.140
Molecular Volume
240.44
Molecular Weight
297.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H19NO3
Molecular Formula
C18H19NO3
Molecular Formula
C18H19NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
109.619
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.633
Admet Ext Hepatotoxic
-6.16137
Admet Unknown Alog P98
0
Molecular Surface Area
301.59
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
4
Molecular Polar Surface Area
60.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
11.5021
Fda Maximum Daily Dose (Fdamdd)
0.077
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4808
Admet Ext Ppb Applicability#Mdpvalue
0.247336
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
8.19049
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.055257
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.828778
Quantitative Estimate Of Drug Likeness（Qed）
0.906