IngredientID 10494

Alpha-vetivone

C15H22O

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10494
Core Entity Id: 14825
Source Entity Count: 1
Preferred Name: Alpha-vetivone
Name En
Pubchem Id: 442405
Smiles Canonical: CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C
Molecular Formula: C15H22O
Molecular Weight: 218.3400
Inchikey: NIIPDXITZPFFTE-ABAIWWIYSA-N
Inchi: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
Isomeric Smiles: C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C
Cas Id
Ob Score
Mol Logp: 4.0483
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.5610
Polar Surface Area: 17.0700
Molecular Volume: 207.5100
Alogp: 3.8920

Names

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

Name

Alpha-Vetivone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha-Vetivone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-vetivone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-vetivone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-Vetivone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-vetivone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-.alpha.-Vetivon

Role

alias

Source

HERB_v2

Preferred

Name

(+)-.alpha.-Vetivon

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-.alpha.-Vetivone

Role

alias

Source

itcmdb_public

Preferred

Name

(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one

Role

alias

Source

TCMBank

Preferred

Name

(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(4R,4aS)-6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(4R,4aS)-6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one

Role

alias

Source

TCMBank

Preferred

Name

(4R-cis)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one

Role

alias

Source

TCMBank

Preferred

Name

(4R-cis)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one

Role

alias

Source

SymMap_v2

Preferred

Name

.alpha.-Vetivone

Role

alias

Source

HERB_v2

Preferred

Name

15764-04-2

Role

alias

Source

SymMap_v2

Preferred

Name

15764-04-2

Role

alias

Source

TCMBank

Preferred

Name

15764-04-2

Role

alias

Source

itcmdb_public

Preferred

Name

15764-04-2

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-

Role

alias

Source

SymMap_v2

Preferred

Name

6152-50-7

Role

alias

Source

SymMap_v2

Preferred

Name

6152-50-7

Role

alias

Source

TCMBank

Preferred

Name

89-89-4

Role

alias

Source

SymMap_v2

Preferred

Name

89-89-4

Role

alias

Source

TCMBank

Preferred

Name

AC1L9CR8

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L9CR8

Role

alias

Source

TCMBank

Preferred

Name

C09744

Role

alias

Source

TCMBank

Preferred

Name

C09744

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:10339

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:10339

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 239-855-1

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 239-855-1

Role

alias

Source

TCMBank

Preferred

Name

Isonootkaton

Role

alias

Source

TCMBank

Preferred

Name

Isonootkaton

Role

alias

Source

itcmdb_public

Preferred

Name

Isonootkaton

Role

alias

Source

SymMap_v2

Preferred

Name

Isonootkaton

Role

alias

Source

HERB_v2

Preferred

Name

Isonootkatone

Role

alias

Source

TCMBank

Preferred

Name

Isonootkatone

Role

alias

Source

itcmdb_public

Preferred

Name

Isonootkatone

Role

alias

Source

HERB_v2

Preferred

Name

Isonootkatone

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL1545445

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL1545445

Role

alias

Source

TCMBank

Preferred

Name

UNII-WA62V77MMV

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-WA62V77MMV

Role

alias

Source

TCMBank

Preferred

Name

UNII-WA62V77MMV

Role

alias

Source

HERB_v2

Preferred

Name

UNII-WA62V77MMV

Role

alias

Source

SymMap_v2

Preferred

Name

WA62V77MMV

Role

alias

Source

itcmdb_public

Preferred

Name

WA62V77MMV

Role

alias

Source

HERB_v2

Preferred

Name

WA62V77MMV

Role

alias

Source

SymMap_v2

Preferred

Name

WA62V77MMV

Role

alias

Source

TCMBank

Preferred

Name

alpha-Vetivone

Role

alias

Source

TCMBank

Preferred

Name

alpha-Vetivone

Role

alias

Source

SymMap_v2

Preferred

Name

α-vetivone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-.alpha.-Vetivon(+)-.alpha.-Vetivone(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one(4R,4aS)-6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one(4R-cis)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one.alpha.-Vetivone15764-04-22(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-6152-50-789-89-4AC1L9CR8C09744CHEBI:10339EINECS 239-855-1IsonootkatonIsonootkatoneSCHEMBL1545445UNII-WA62V77MMVWA62V77MMVα-vetivone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015743

Npass

NPC150907

Tcmid

2242432196

Sym Map

SMIT19540

Pub Chem

442405

Tcmbank

TCMBANKIN043730

Etcm Ingredient

alpha-Vetivone

Itcmdb Generated

ITX-INGREDIENT-8AC55B7A3C71

Attributes

Merged source attributes and domain-specific metadata.

3.57781

2.3636

2.38218

Bic

0.82782

Cic

0.42218

Phi

2.81185

Sic

0.89445

Log D

3.892

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.892

Chi 0

11.9223

Chi 1

7.43137

Chi 2

7.46593

In Ch I

InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1

Mol Wt

218.3399999999999

Pmi X

62.3537

Energy

2.57

Sc 3 C

Sc 3 P

Smiles

CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C

Zagreb

Chi 3 C

1.8299

Chi 3 P

6.03195

Chi V 0

10.8914

Chi V 1

6.32351

Chi V 2

5.93885

Kappa 1

12.4567

Kappa 2

4.34911

Kappa 3

2.20415

Mol Log P

4.048300000000003

Sc 3 Ch

Version

v1,v2

Alog P Mr

68.951

Chi 3 Ch

Dipole X

0.92797

Dipole Y

-3.03654

Dipole Z

-0.03223

Iac Mean

1.12395

In Ch Ikey

NIIPDXITZPFFTE-ABAIWWIYSA-N

Is Chiral

Suppress

Admet Bbb

0.775

Chi V 3 C

1.39182

Chi V 3 P

4.64765

Es Sum D O

11.597

Es Sum T N

E Adj Equ

196.499

E Adj Mag

296.423

Hba Count

Hbd Count

Iac Total

42.7104

Jurs Rasa

0.873

Jurs Rncg

0.35292

Jurs Rncs

17.5459

Jurs Rpcg

0.91961

Jurs Rpcs

5.55278

Jurs Rpsa

0.12699

Jurs Sasa

391.475

Jurs Tasa

341.76

Jurs Tpsa

49.7158

Num Atoms

Num Bonds

Num Rings

Shadow Xy

62.1601

Shadow Xz

42.8246

Shadow Yz

30.299

Shadow Nu

2.13169

V Adj Equ

144.666

V Adj Mag

172.974

Mol2 Path

/TCM_database/2003_3d_all/8855.mol2

Reference

658

Chi V 3 Ch

Dipole Mag

3.17533

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

11.63

Kappa 2 Am

3.8684

Kappa 3 Am

1.91187

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

1.932

Es Sum Dss C

4.826

Es Sum S Ch3

9.008

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-332.06

Jurs Dpsa 3

29.3101

Jurs Fnsa 1

0.92411

Jurs Fnsa 2

-0.77198

Jurs Fnsa 3

-0.07166

Jurs Fpsa 1

0.07588

Jurs Fpsa 2

0.01283

Jurs Fpsa 3

0.00321

Jurs Pnsa 1

361.768

Jurs Pnsa 2

-302.208

Jurs Pnsa 3

-28.0496

Jurs Ppsa 1

29.7077

Jurs Ppsa 3

1.26048

Jurs Wnsa 1

141.623

Jurs Wnsa 2

-118.307

Jurs Wnsa 3

-10.9807

Jurs Wpsa 1

11.6298

Jurs Wpsa 3

0.49344

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

4.141

Es Sum Ss Nh2

Es Sum Sss Ch

0.494

Es Sum Sss Nh

Es Sum Ssss C

0.248

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.892

Admet Ext Ppb

2.06856

Drug Likeness

0.561

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

1.89921

Shadow Xyfrac

0.62738

Shadow Xzfrac

0.63965

Shadow Yzfrac

0.65188

Strain Energy

2.21

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

218.167

Molecular Sasa

415.689

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.9464

Shadow Ylength

8.29361

Shadow Zlength

5.60416

Admet Bbb Level

Isomeric Smiles

C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C

Molecular Savol

356.185

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.96727

Admet Solubility

-5.042

Canonical Smiles

CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C

Herb Alias Names

IsonootkatoneIsonootkaton15764-04-2UNII-WA62V77MMV.alpha.-VetivoneWA62V77MMV(+)-Isonootkatone(+)-.alpha.-Vetivon(+)-.alpha.-Vetivone

Minimized Energy

0.36

Molecular Weight

218.170

Molecular Volume

207.51

Molecular Weight

218.33 g/mol

Num Macro Chains

Molecular Formula

C15H22O

Molecular Formula

C15H22O

Molecular Formula

C15H22O

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

43.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.614

Admet Ext Hepatotoxic

-3.11336

Admet Unknown Alog P98

Molecular Surface Area

260.12

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

0.104

Admet Ext Ppb Applicability#Md

8.26405

Fda Maximum Daily Dose (Fdamdd)

0.044

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.1823

Admet Ext Ppb Applicability#Mdpvalue

0.999931

Molecular Fractional Polar Surface Area

0.065

Admet Ext Hepatotoxic Applicability#Md

9.35864

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.015685

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.288109

Quantitative Estimate Of Drug Likeness（Qed）

0.561