IngredientID 14799

Civetone

C17H30O

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: 4Ingredient: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14799
Core Entity Id: 19614
Source Entity Count: 1
Preferred Name: Civetone
Name En
Pubchem Id: 5315941
Smiles Canonical: C1CCCC=CCCCCCCCC(=O)CCC1
Molecular Formula: C17H30O
Molecular Weight: 250.4260
Inchikey: ZKVZSBSZTMPBQR-UPHRSURJSA-N
Inchi: InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1-
Isomeric Smiles: C1CCC/C=C\CCCCCCCC(=O)CCC1
Cas Id: 74244-64-7
Ob Score: 16.0190
Mol Logp: 5.5867
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.5120
Polar Surface Area: 17.0700
Molecular Volume: 243.1800
Alogp: 5.8880

Names

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

Name

Civetone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Civetone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Civetone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Civetone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Civetone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(9E)-cycloheptadec-9-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(9Z)-1-cycloheptadec-9-enone

Role

alias

Source

TCMBank

Preferred

Name

(9Z)-9-Cycloheptadecen-1-one

Role

alias

Source

TCMBank

Preferred

Name

(9Z)-cycloheptadec-9-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(9Z)-cycloheptadec-9-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(9Z)-cycloheptadec-9-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(Z)-9-Cycloheptadecen-1-one

Role

alias

Source

TCMBank

Preferred

Name

(Z)-Cycloheptadec-9-enone

Role

alias

Source

HERB_v2

Preferred

Name

(Z)-Cycloheptadec-9-enone

Role

alias

Source

itcmdb_public

Preferred

Name

1-cycloheptadec-9-enone

Role

alias

Source

TCMBank

Preferred

Name

3-07-00-00524 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

542-46-1

Role

alias

Source

HERB_v2

Preferred

Name

542-46-1

Role

alias

Source

TCMBank

Preferred

Name

542-46-1

Role

alias

Source

itcmdb_public

Preferred

Name

74244-64-7

Role

alias

Source

TCMBank

Preferred

Name

9-CYCLOHEPTADECEN-1-ONE

Role

alias

Source

TCMBank

Preferred

Name

9-Cycloheptadecen-1-one, (9Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

9-Cycloheptadecen-1-one, (9Z)-

Role

alias

Source

TCMBank

Preferred

Name

9-Cycloheptadecen-1-one, (9Z)-

Role

alias

Source

HERB_v2

Preferred

Name

9-Cycloheptadecen-1-one, (Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

9-Cycloheptadecen-1-one, (Z)-

Role

alias

Source

HERB_v2

Preferred

Name

9-Cycloheptadecen-1-one, (Z)-

Role

alias

Source

TCMBank

Preferred

Name

9-Cycloheptadecen-1-one, cis-

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6EPV

Role

alias

Source

TCMBank

Preferred

Name

AI3-38745

Role

alias

Source

TCMBank

Preferred

Name

BRN 1954923

Role

alias

Source

TCMBank

Preferred

Name

Civettone, alpha-trans-

Role

alias

Source

HERB_v2

Preferred

Name

Civettone, alpha-trans-

Role

alias

Source

TCMBank

Preferred

Name

Civettone, alpha-trans-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID4075405

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-813-4

Role

alias

Source

TCMBank

Preferred

Name

FEMA 3425

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3425

Role

alias

Source

HERB_v2

Preferred

Name

FEMA No. 3425

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3425

Role

alias

Source

itcmdb_public

Preferred

Name

NSC90305

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL272370

Role

alias

Source

TCMBank

Preferred

Name

ZINC13415610

Role

alias

Source

TCMBank

Preferred

Name

Zibeton

Role

alias

Source

TCMBank

Preferred

Name

alpha-trans-Civettone

Role

alias

Source

TCMBank

Preferred

Name

cis-9-Cycloheptadecen-1-one

Role

alias

Source

TCMBank

Preferred

Name

cis-Civetone

Role

alias

Source

HERB_v2

Preferred

Name

cis-Civetone

Role

alias

Source

TCMBank

Preferred

Name

cis-Civetone

Role

alias

Source

itcmdb_public

Preferred

Name

civetone

Role

alias

Source

TCMBank

Preferred

Name

cycloheptadec-9-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

cycloheptadeca-9-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

cycloheptadeca-9-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

cycloheptadeca-9-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Civetone

Role

alias

Source

TCMBank

Preferred

Name

灵猫香

Role

TCM_name

Source

TCMBank

Preferred

Name

LING MAO XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Civet

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(9E)-cycloheptadec-9-en-1-one(9Z)-1-cycloheptadec-9-enone(9Z)-9-Cycloheptadecen-1-one(9Z)-cycloheptadec-9-en-1-one(Z)-9-Cycloheptadecen-1-one(Z)-Cycloheptadec-9-enone1-cycloheptadec-9-enone3-07-00-00524 (Beilstein Handbook Reference)542-46-174244-64-79-CYCLOHEPTADECEN-1-ONE9-Cycloheptadecen-1-one, (9Z)-9-Cycloheptadecen-1-one, (Z)-9-Cycloheptadecen-1-one, cis-AC1Q6EPVAI3-38745BRN 1954923Civettone, alpha-trans-DTXSID4075405EINECS 208-813-4FEMA 3425FEMA No. 3425NSC90305SCHEMBL272370ZINC13415610Zibetonalpha-trans-Civettonecis-9-Cycloheptadecen-1-onecis-Civetonecycloheptadec-9-en-1-onecycloheptadeca-9-en-1-onetrans-Civetone灵猫香LING MAO XIANGCivet

Cross References

Trusted external identifiers retained for this final record.

Cas

74244-64-7

Herb

HBIN021025

Npass

NPC8587

Tcmid

3780

Tcmsp

MOL009026

Sym Map

SMIT10215SMIT14705

Pub Chem

5315941

Tcmbank

TCMBANKIN013607TCMBANKIN055448

Etcm Ingredient

Civetone

Itcmdb Generated

ITX-INGREDIENT-3B959A872295ITX-INGREDIENT-E791B99529E3

Attributes

Merged source attributes and domain-specific metadata.

1.99107

2.15442

2.17349

Bic

0.46069

Cic

2.17884

Phi

9.87989

Sic

0.47748

Log D

5.888

Sc 0

Sc 1

Sc 2

Alog P

5.888

Chi 0

12.8911

Chi 1

8.89384

Chi 2

6.63226

In Ch I

InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1-

Mol Wt

250.4259999999999

Pmi X

157.987

Cas Id

74244-64-7

Energy

16.28

Sc 3 C

Sc 3 P

Smiles

C1CCCC=CCCCCCCCC(=O)CCC1

Zagreb

Chi 3 C

0.28867

Chi 3 P

4.64384

Chi V 0

11.9624

Chi V 1

8.06106

Chi V 2

5.62296

Kappa 1

16.0556

Kappa 2

12.0554

Kappa 3

10.6371

Mol Log P

5.586700000000006

Sc 3 Ch

Version

v1,v2

Alog P Mr

79.975

Chi 3 Ch

Dipole X

-4.07146

Dipole Y

0.73663

Dipole Z

-0.1995

Iac Mean

1.07051

In Ch Ikey

ZKVZSBSZTMPBQR-UPHRSURJSA-N

Is Chiral

Ob Score

16.01916.0191696216.01917

Suppress

Tcm Name

灵猫香

Admet Bbb

1.392

Chi V 3 C

0.10206

Chi V 3 P

3.81947

Es Sum D O

11.62

Es Sum T N

E Adj Equ

168.967

E Adj Mag

199.421

Hba Count

Hbd Count

Iac Total

51.3846

Jurs Rasa

0.89144

Jurs Rncg

0.28335

Jurs Rncs

13.6016

Jurs Rpcg

0.91606

Jurs Rpcs

6.85887

Jurs Rpsa

0.10855

Jurs Sasa

442.172

Jurs Tasa

394.171

Jurs Tpsa

48.0015

Num Atoms

Num Bonds

Num Rings

Shadow Xy

77.6623

Shadow Xz

40.7578

Shadow Yz

34.293

Shadow Nu

2.83656

Tcm Name2

LING MAO XIANG

V Adj Equ

163.056

V Adj Mag

186.117

Mol2 Path

/TCM_database/2003_3d_all/1488.mol2

Reference

Chi V 3 Ch

Dipole Mag

4.14236

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

15.4674

Kappa 2 Am

11.4976

Kappa 3 Am

10.0963

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

4.725

Es Sum Dss C

0.5

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-320.443

Jurs Dpsa 3

34.4755

Jurs Fnsa 1

0.86235

Jurs Fnsa 2

-0.91203

Jurs Fnsa 3

-0.075

Jurs Fpsa 1

0.13764

Jurs Fpsa 2

0.01989

Jurs Fpsa 3

0.00297

Jurs Pnsa 1

381.308

Jurs Pnsa 2

-403.273

Jurs Pnsa 3

-33.1602

Jurs Ppsa 1

60.8646

Jurs Ppsa 3

1.31534

Jurs Wnsa 1

168.604

Jurs Wnsa 2

-178.316

Jurs Wnsa 3

-14.6625

Jurs Wpsa 1

26.9126

Jurs Wpsa 3

0.5816

Num Pi Bonds

Tcm Name En

Civet

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

16.819

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

5.888

Admet Ext Ppb

0.263779

Drug Likeness

0.512

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

2.16205

Shadow Xyfrac

0.61093

Shadow Xzfrac

0.71467

Shadow Yzfrac

0.76521

Strain Energy

6.07

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

250.23

Molecular Sasa

539.748

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.7188

Shadow Ylength

9.99461

Shadow Zlength

4.48389

Admet Bbb Level

Isomeric Smiles

C1CCC/C=C\CCCCCCCC(=O)CCC1

Molecular Savol

460.168

Molecule Weight

250.47

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.03353

Admet Solubility

-6.365

Canonical Smiles

C1CCCC=CCCCCCCCC(=O)CCC1

Herb Alias Names

cis-Civetone542-46-1(9Z)-cycloheptadec-9-en-1-one9-Cycloheptadecen-1-one, (Z)-9-Cycloheptadecen-1-one, (9Z)-Civettone, alpha-trans-FEMA No. 3425cycloheptadeca-9-en-1-one(Z)-Cycloheptadec-9-enone

Minimized Energy

10.21

Molecular Weight

250.230

Molecular Volume

243.18

Molecular Weight

250.42

Molecule Formula

C17H30O

Num Macro Chains

Molecular Formula

C17H30O

Molecular Formula

C17H30O

Molecular Formula

C17H30O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

10215.0

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

-6.637

Admet Ext Hepatotoxic

-10.2204

Admet Unknown Alog P98

Molecular Surface Area

299.74

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

0.08

Admet Ext Ppb Applicability#Md

9.42522

Fda Maximum Daily Dose (Fdamdd)

0.045

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.8996

Admet Ext Ppb Applicability#Mdpvalue

0.982607

Molecular Fractional Polar Surface Area

0.056

Admet Ext Hepatotoxic Applicability#Md

10.6815

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.003657

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.016237

Quantitative Estimate Of Drug Likeness（Qed）

0.512