IngredientID 2427

2-pentadecanone

C15H30O

Relationship Network

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2427
Core Entity Id: 5885
Source Entity Count: 1
Preferred Name: 2-pentadecanone
Name En
Pubchem Id: 61303
Smiles Canonical: CCCCCCCCCCCCCC(=O)C
Molecular Formula: C15H30O
Molecular Weight: 226.4040
Inchikey: CJPNOLIZCWDHJK-UHFFFAOYSA-N
Inchi: InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
Isomeric Smiles: CCCCCCCCCCCCCC(=O)C
Cas Id: 2345-28-0
Ob Score: 7.4121
Mol Logp: 5.2765
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 12
Drug Likeness: 0.4140
Polar Surface Area: 17.0700
Molecular Volume: 229.1200
Alogp: 5.5810

Names

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

Name

2-Pentadecanone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-pentadecanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2-pentadecanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-pentadecanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-pentadecanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3e,5e,7e,9e,11e,13e)-Pentadeca-3,5,7,9,11,13-Hexaen-2-One

Role

alias

Source

TCMBank

Preferred

Name

1569AB

Role

alias

Source

TCMBank

Preferred

Name

2-PENTADECANONE

Role

alias

Source

TCMBank

Preferred

Name

2-Pentadecanone, >=98%, FG

Role

alias

Source

TCMBank

Preferred

Name

2-Pentadecanone, >=98.5%

Role

alias

Source

TCMBank

Preferred

Name

2-Pentadecanone, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

2-Pentandecanone

Role

alias

Source

TCMBank

Preferred

Name

2345-28-0

Role

alias

Source

itcmdb_public

Preferred

Name

2345-28-0

Role

alias

Source

TCMBank

Preferred

Name

2345-28-0

Role

alias

Source

HERB_v2

Preferred

Name

76535_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

AC1L1UYR

Role

alias

Source

TCMBank

Preferred

Name

ACM2345280

Role

alias

Source

TCMBank

Preferred

Name

ACMC-209g3f

Role

alias

Source

TCMBank

Preferred

Name

AI3-11706

Role

alias

Source

HERB_v2

Preferred

Name

AI3-11706

Role

alias

Source

TCMBank

Preferred

Name

AI3-11706

Role

alias

Source

itcmdb_public

Preferred

Name

AK-86074

Role

alias

Source

TCMBank

Preferred

Name

AKOS009157795

Role

alias

Source

TCMBank

Preferred

Name

AN-19908

Role

alias

Source

TCMBank

Preferred

Name

ANW-25129

Role

alias

Source

TCMBank

Preferred

Name

AX8077970

Role

alias

Source

TCMBank

Preferred

Name

B2Q48J997N

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:89254

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL3273567

Role

alias

Source

TCMBank

Preferred

Name

CJPNOLIZCWDHJK-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

CTK1A3861

Role

alias

Source

TCMBank

Preferred

Name

DTXSID6062333

Role

alias

Source

TCMBank

Preferred

Name

EINECS 219-064-8

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 219-064-8

Role

alias

Source

TCMBank

Preferred

Name

EINECS 219-064-8

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA 3724

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3724

Role

alias

Source

HERB_v2

Preferred

Name

FEMA No. 3724

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3724

Role

alias

Source

itcmdb_public

Preferred

Name

FT-0613261

Role

alias

Source

TCMBank

Preferred

Name

I14-49263

Role

alias

Source

TCMBank

Preferred

Name

J-015112

Role

alias

Source

TCMBank

Preferred

Name

KB-174026

Role

alias

Source

TCMBank

Preferred

Name

KS-0000173E

Role

alias

Source

TCMBank

Preferred

Name

LMFA12000056

Role

alias

Source

TCMBank

Preferred

Name

MFCD00053712

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00053712

Role

alias

Source

TCMBank

Preferred

Name

MFCD00053712

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl tridecyl ketone

Role

alias

Source

HERB_v2

Preferred

Name

Methyl tridecyl ketone

Role

alias

Source

TCMBank

Preferred

Name

Methyl tridecyl ketone

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-003-938-983

Role

alias

Source

TCMBank

Preferred

Name

P1063

Role

alias

Source

TCMBank

Preferred

Name

Pentadecan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

Pentadecan-2-one

Role

alias

Source

TCMBank

Preferred

Name

Pentadecan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

Pentadecanone

Role

alias

Source

HERB_v2

Preferred

Name

Pentadecanone

Role

alias

Source

TCMBank

Preferred

Name

Pentadecanone

Role

alias

Source

itcmdb_public

Preferred

Name

RT-000810

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL336157

Role

alias

Source

TCMBank

Preferred

Name

SSV

Role

alias

Source

TCMBank

Preferred

Name

ST2419773

Role

alias

Source

TCMBank

Preferred

Name

UNII-B2Q48J997N

Role

alias

Source

HERB_v2

Preferred

Name

UNII-B2Q48J997N

Role

alias

Source

TCMBank

Preferred

Name

UNII-B2Q48J997N

Role

alias

Source

itcmdb_public

Preferred

Name

W372404_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

ZINC1850860

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3e,5e,7e,9e,11e,13e)-Pentadeca-3,5,7,9,11,13-Hexaen-2-One1569AB2-Pentadecanone, >=98%, FG2-Pentadecanone, >=98.5%2-Pentadecanone, analytical standard2-Pentandecanone2345-28-076535_FLUKAAC1L1UYRACM2345280ACMC-209g3fAI3-11706AK-86074AKOS009157795AN-19908ANW-25129AX8077970B2Q48J997NCHEBI:89254CHEMBL3273567CJPNOLIZCWDHJK-UHFFFAOYSA-NCTK1A3861DTXSID6062333EINECS 219-064-8FEMA 3724FEMA No. 3724FT-0613261I14-49263J-015112KB-174026KS-0000173ELMFA12000056MFCD00053712Methyl tridecyl ketoneMolPort-003-938-983P1063Pentadecan-2-onePentadecanoneRT-000810SCHEMBL336157SSVST2419773UNII-B2Q48J997NW372404_ALDRICHZINC1850860

Cross References

Trusted external identifiers retained for this final record.

Cas

2345-28-0

Herb

HBIN006292

Npass

NPC153439

Tcmid

24695

Tcmsp

MOL003992

Sym Map

SMIT02249SMIT05984

Tcm Id

8531

Pub Chem

61303

Tcmbank

TCMBANKIN046907

Etcm Ingredient

2-pentadecanone

Itcmdb Generated

ITX-INGREDIENT-99CCD7905552

Attributes

Merged source attributes and domain-specific metadata.

1.92379

2.88562

2.91093

Bic

0.48094

Cic

2.0762

Phi

12.4754

Sic

0.48094

Log D

5.581

Sc 0

Sc 1

Sc 2

Alog P

5.581

Chi 0

12.0626

Chi 1

7.77005

Chi 2

5.71805

In Ch I

InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3

Mol Wt

226.4039999999999

Pmi X

13.0617

Cas Id

2345-28-0

Energy

-0.29

Sc 3 C

Sc 3 P

Smiles

CCCCCCCCCCCCCC(=O)C

Zagreb

37 Flag

Chi 3 C

0.40824

Chi 3 P

3.38502

Chi V 0

11.3935

Chi V 1

7.26478

Chi V 2

4.98754

C Count

Kappa 1

Kappa 2

13.0667

Kappa 3

15.0769

Mol Log P

5.276500000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

71.432

Chi 3 Ch

Dipole X

-7.40317

Dipole Y

-0.17541

Dipole Z

-0.00029

Iac Mean

1.04942

In Ch Ikey

CJPNOLIZCWDHJK-UHFFFAOYSA-N

Is Chiral

Ob Score

7.412129527

Suppress

Admet Bbb

1.297

Chi V 3 C

0.14433

Chi V 3 P

3.13239

Es Sum D O

10.704

Es Sum T N

E Adj Equ

127.465

E Adj Mag

147.207

Hba Count

Hbd Count

Iac Total

48.2738

Jurs Rasa

0.91701

Jurs Rncg

0.31473

Jurs Rncs

13.0844

Jurs Rpcg

0.95727

Jurs Rpcs

7.16742

Jurs Rpsa

0.08298

Jurs Sasa

500.956

Jurs Tasa

459.383

Jurs Tpsa

41.5727

Num Atoms

Num Bonds

Num Rings

Shadow Xy

77.4628

Shadow Xz

60.9751

Shadow Yz

13.324

Shadow Nu

6.19359

V Adj Equ

133.433

V Adj Mag

147.207

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-pentadecanone.mol2

Chi V 3 Ch

Dipole Mag

7.40524

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

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.67

Kappa 2 Am

12.7382

Kappa 3 Am

14.7489

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

0.343

Es Sum S Ch3

3.955

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-429.464

Jurs Dpsa 3

33.7457

Jurs Fnsa 1

0.92864

Jurs Fnsa 2

-0.88515

Jurs Fnsa 3

-0.06511

Jurs Fpsa 1

0.07135

Jurs Fpsa 2

0.00964

Jurs Fpsa 3

0.00225

Jurs Pnsa 1

465.21

Jurs Pnsa 2

-443.42

Jurs Pnsa 3

-32.614

Jurs Ppsa 1

35.7459

Jurs Ppsa 3

1.13166

Jurs Wnsa 1

233.049

Jurs Wnsa 2

-222.134

Jurs Wnsa 3

-16.3382

Jurs Wpsa 1

17.9071

Jurs Wpsa 3

0.56691

Num Pi Bonds

Admet Psa 2 D

17.3

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

15.663

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

5.581

Admet Ext Ppb

0.2921

Drug Likeness

0.414

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

5.26476

Shadow Xyfrac

0.69531

Shadow Xzfrac

0.85115

Shadow Yzfrac

0.74074

Strain Energy

1.12

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

226.23

Molecular Sasa

510.756

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

21.0641

Shadow Ylength

5.2889

Shadow Zlength

3.40095

Admet Bbb Level

Isomeric Smiles

CCCCCCCCCCCCCC(=O)C

Molecular Savol

432.187

Molecule Weight

226.401|226.45

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.604691

Admet Solubility

-4.658

Canonical Smiles

CCCCCCCCCCCCCC(=O)C

Herb Alias Names

Pentadecan-2-one2345-28-0Methyl tridecyl ketonePentadecanoneMFCD00053712UNII-B2Q48J997NFEMA No. 3724EINECS 219-064-8AI3-11706

Minimized Energy

-1.41

Molecular Weight

226.230

Molecular Volume

229.12

Molecular Weight

226.4

Molecule Formula

C15H30O

Num Macro Chains

Molecular Formula

C15H30O

Molecular Formula

C15H30O

Molecular Formula

C15H30O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2249.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

43.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.246

Admet Ext Hepatotoxic

-15.2033

Admet Unknown Alog P98

Molecular Surface Area

295.14

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

17.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.085

Admet Ext Ppb Applicability#Md

9.9232

Fda Maximum Daily Dose (Fdamdd)

0.028

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.2158

Admet Ext Ppb Applicability#Mdpvalue

0.921351

Molecular Fractional Polar Surface Area

0.057

Admet Ext Hepatotoxic Applicability#Md

9.2589

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00184

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.331948

Quantitative Estimate Of Drug Likeness（Qed）

0.414