IngredientID 15795

Cycloclausenamide

C18H17NO2

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15795
Core Entity Id: 20726
Source Entity Count: 1
Preferred Name: Cycloclausenamide
Name En
Pubchem Id: 13592842
Smiles Canonical: CN1C2C(C(C1=O)OC2C3=CC=CC=C3)C4=CC=CC=C4
Molecular Formula: C18H17NO2
Molecular Weight: 279.3390
Inchikey: QVGJMLNUOQHRAS-TWMKSMIVSA-N
Inchi: InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m1/s1
Isomeric Smiles: CN1[C@H]2[C@H]([C@@H](C1=O)O[C@@H]2C3=CC=CC=C3)C4=CC=CC=C4
Cas Id
Ob Score
Mol Logp: 2.7509
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.8460
Polar Surface Area: 29.5400
Molecular Volume: 222.9400
Alogp: 2.2720

Names

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

Name

Cycloclausenamide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cycloclausenamide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cycloclausenamide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cycloclausenamide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

Role

alias

Source

HERB_v2

Preferred

Name

103541-16-8

Role

alias

Source

itcmdb_public

Preferred

Name

103541-16-8

Role

alias

Source

HERB_v2

Preferred

Name

黄皮叶

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG PI YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Wampee Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one103541-16-8黄皮叶HUANG PI YEChinese Wampee Leaf

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022190

Tcmid

4483

Pub Chem

13592842

Tcmbank

TCMBANKIN022435TCMBANKIN052450

Etcm Ingredient

Cycloclausenamide

Itcmdb Generated

ITX-INGREDIENT-A5B74F492B24ITX-INGREDIENT-D6C9F9016CB1

Attributes

Merged source attributes and domain-specific metadata.

3.08232

1.70991

1.76776

Bic

0.62216

Cic

1.30998

Phi

2.82396

Sic

0.70175

Log D

2.272

Sc 0

Sc 1

Sc 2

Alog P

2.272

Chi 0

14.397

Chi 1

10.2708

Chi 2

9.23252

In Ch I

InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m1/s1

Mol Wt

279.339

Pmi X

123.935

Energy

66.91

Sc 3 C

Sc 3 P

Smiles

CN1C2C(C(C1=O)OC2C3=CC=CC=C3)C4=CC=CC=C4

Zagreb

118

Chi 3 C

1.21262

Chi 3 P

8.53885

Chi V 0

11.8466

Chi V 1

7.29194

Chi V 2

5.76416

Kappa 1

14.5833

Kappa 2

5.89387

Kappa 3

2.39644

Mol Log P

2.750900000000001

Sc 3 Ch

Alog P Mr

79.849

Chi 3 Ch

Dipole X

0.88724

Dipole Y

-1.41373

Dipole Z

-1.8642

Iac Mean

1.39146

In Ch Ikey

QVGJMLNUOQHRAS-TWMKSMIVSA-N

Is Chiral

Tcm Name

黄皮叶

Admet Bbb

0.08

Chi V 3 C

0.69262

Chi V 3 P

4.64832

Es Sum D O

12.328

Es Sum T N

E Adj Equ

307.432

E Adj Mag

429.05

Hba Count

Hbd Count

Iac Total

52.8757

Jurs Rasa

0.87135

Jurs Rncg

0.22548

Jurs Rncs

3.62403

Jurs Rpcg

0.40721

Jurs Rpcs

0.68847

Jurs Rpsa

0.12864

Jurs Sasa

451.254

Jurs Tasa

393.205

Jurs Tpsa

58.0496

Num Atoms

Num Bonds

Num Rings

Shadow Xy

61.8656

Shadow Xz

61.1461

Shadow Yz

37.7334

Shadow Nu

1.7777

Tcm Name2

HUANG PI YE

V Adj Equ

218.92

V Adj Mag

268.078

Mol2 Path

/TCM_database/2003_3d_all/1825.mol2

Reference

1182

Chi V 3 Ch

Dipole Mag

2.5022

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

6.104

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.5986

Kappa 2 Am

4.70712

Kappa 3 Am

1.80967

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

20.415

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.327

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

0.098

Es Sum S Ch3

1.89

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

1.864

Jurs Dpsa 1

-258.999

Jurs Dpsa 3

39.3014

Jurs Fnsa 1

0.78697

Jurs Fnsa 2

-1.24935

Jurs Fnsa 3

-0.07705

Jurs Fpsa 1

0.21302

Jurs Fpsa 2

0.12776

Jurs Fpsa 3

0.01004

Jurs Pnsa 1

355.127

Jurs Pnsa 2

-563.773

Jurs Pnsa 3

-34.7675

Jurs Ppsa 1

96.1274

Jurs Ppsa 3

4.53396

Jurs Wnsa 1

160.252

Jurs Wnsa 2

-254.405

Jurs Wnsa 3

-15.689

Jurs Wpsa 1

43.3779

Jurs Wpsa 3

2.04597

Num Pi Bonds

Tcm Name En

Chinese Wampee Leaf

Admet Psa 2 D

29.583

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

-0.197

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.273

Admet Ext Ppb

0.730318

Drug Likeness

0.846

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.48087

Shadow Xyfrac

0.58911

Shadow Xzfrac

0.65821

Shadow Yzfrac

0.63876

Strain Energy

32.3

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

279.126

Molecular Sasa

457.059

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.8508

Shadow Ylength

8.17176

Shadow Zlength

7.22889

Admet Bbb Level

Isomeric Smiles

CN1[C@H]2[C@H]([C@@H](C1=O)O[C@@H]2C3=CC=CC=C3)C4=CC=CC=C4

Molecular Savol

402.52

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.899793

Admet Solubility

-3.931

Canonical Smiles

CN1C2C(C(C1=O)OC2C3=CC=CC=C3)C4=CC=CC=C4

Herb Alias Names

103541-16-8(1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

Minimized Energy

34.61

Molecular Weight

279.130

Molecular Volume

222.94

Molecular Weight

279.3 g/mol

Num Macro Chains

Molecular Formula

C18H17NO2

Molecular Formula

C18H17NO2

Molecular Formula

C18H17NO2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

44.6464

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.564

Admet Ext Hepatotoxic

-6.9666

Admet Unknown Alog P98

Molecular Surface Area

271.49

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

29.54

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.097

Admet Ext Ppb Applicability#Md

11.9177

Fda Maximum Daily Dose (Fdamdd)

0.050

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.5321

Admet Ext Ppb Applicability#Mdpvalue

0.113276

Molecular Fractional Polar Surface Area

0.108

Admet Ext Hepatotoxic Applicability#Md

9.06664

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.050713

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.423648

Quantitative Estimate Of Drug Likeness（Qed）

0.846