IngredientID 7985

(6s)-2-methyl-6-[(1s)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one

C15H22O

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: 1Target: 11Links: 15

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7985
Core Entity Id: 12049
Source Entity Count: 1
Preferred Name: (6s)-2-methyl-6-[(1s)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one
Name En
Pubchem Id: 14287405
Smiles Canonical: CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1
Molecular Formula: C15H22O
Molecular Weight: 218.3400
Inchikey: JIJQKFPGBBEJNF-KBPBESRZSA-N
Inchi: InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3/t13-,14-/m0/s1
Isomeric Smiles: C[C@@H](CC(=O)C=C(C)C)[C@@H]1CCC(=C)C=C1
Cas Id: 87440-60-6
Ob Score: 43.9066
Mol Logp: 4.0703
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 4
Drug Likeness: 0.6500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(6S)-2-Methyl-6-[(1S)-4-Methylene-1-Cyclohex-2-Enyl]Hept-2-En-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(6S)-2-Methyl-6-[(1S)-4-Methylene-1-Cyclohex-2-Enyl]Hept-2-En-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(6S)-2-methyl-6-[(1S)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(6S)-2-methyl-6-[(1S)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(6s)-2-methyl-6-[(1s)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(6s)-2-methyl-6-[(1s)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-Curlone

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Curlone

Role

alias

Source

HERB_v2

Preferred

Name

(6S)-2-Methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(6S)-2-Methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(6S)-2-methyl-6-[(1S)-4-methylidene-1-cyclohex-2-enyl]hept-2-en-4-one

Role

alias

Source

TCMBank

Preferred

Name

(S,S)-beta-Turmerone

Role

alias

Source

itcmdb_public

Preferred

Name

(S,S)-beta-Turmerone

Role

alias

Source

HERB_v2

Preferred

Name

2-Hepten-4-one, 2-methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-, (6S)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Hepten-4-one, 2-methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-, (6S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-, (S-(R*,R*))-

Role

alias

Source

HERB_v2

Preferred

Name

2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-, (S-(R*,R*))-

Role

alias

Source

itcmdb_public

Preferred

Name

87440-60-6

Role

alias

Source

HERB_v2

Preferred

Name

87440-60-6

Role

alias

Source

itcmdb_public

Preferred

Name

BU5P7NVS9P

Role

alias

Source

itcmdb_public

Preferred

Name

BU5P7NVS9P

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BU5P7NVS9P

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-BU5P7NVS9P

Role

alias

Source

HERB_v2

Preferred

Name

Curlone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

.beta.-Turmerone

Role

alias

Source

itcmdb_public

Preferred

Name

1,3(15),10-Bisabolatrien-9-one

Role

alias

Source

HERB_v2

Preferred

Name

2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methyl-6-(4-methylenecyclohex-2-en-1-yl)hept-2-en-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

82508-14-3

Role

alias

Source

itcmdb_public

Preferred

Name

[S-(R*,R*)]-2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one

Role

alias

Source

HERB_v2

Preferred

Name

b-Turmerone

Role

alias

Source

HERB_v2

Preferred

Name

beta-Turmerone

Role

alias

Source

HERB_v2

Preferred

Name

beta-turmerone

Role

alias

Source

TCMBank

Preferred

Name

curlone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(-)-Curlone(6S)-2-Methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one(6S)-2-methyl-6-[(1S)-4-methylidene-1-cyclohex-2-enyl]hept-2-en-4-one(S,S)-beta-Turmerone2-Hepten-4-one, 2-methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-, (6S)-2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-, (S-(R*,R*))-87440-60-6BU5P7NVS9PUNII-BU5P7NVS9PCurlone.beta.-Turmerone1,3(15),10-Bisabolatrien-9-one2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-Methyl-6-(4-methylenecyclohex-2-en-1-yl)hept-2-en-4-one2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one82508-14-3[S-(R*,R*)]-2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-oneb-Turmeronebeta-Turmerone

Cross References

Trusted external identifiers retained for this final record.

Cas

87440-60-682508-14-3

Herb

HBIN012793HBIN018347HBIN021996

Npass

NPC84053

Tcmsp

MOL000956MOL000970

Sym Map

SMIT03445SMIT03456

Tcm Id

1034910350103511035210353103541648816489197455353

Pub Chem

14287405196216

Tcmbank

TCMBANKIN014715TCMBANKIN059305

Etcm Ingredient

(6S)-2-methyl-6-[(1S)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one

Itcmdb Generated

ITX-INGREDIENT-CFD1317026FF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3/t13-,14-/m0/s1

Mol Wt

218.3399999999999

Cas Id

87440-60-6

Smiles

CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1

Mol Log P

4.070300000000003

Version

v1,v2

In Ch Ikey

JIJQKFPGBBEJNF-KBPBESRZSA-N

Ob Score

43.90661943.9066194243.907

Suppress

Num Hdonors

Drug Likeness

0.65

Num Hacceptors

Isomeric Smiles

C[C@@H](CC(=O)C=C(C)C)[C@@H]1CCC(=C)C=C1

Molecule Weight

218.37

Canonical Smiles

CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1

Herb Alias Names

(-)-CurloneCurlone, (-)-(S,S)-beta-TurmeroneBU5P7NVS9P87440-60-6UNII-BU5P7NVS9P(6S)-2-Methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one2-Hepten-4-one, 2-methyl-6-((1S)-4-methylene-2-cyclohexen-1-yl)-, (6S)-2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-, (S-(R*,R*))-(6s)-2-methyl-6-[(1s)-4-methylene-2-cyclohexen-1-yl]-2-hepten-4-one

Molecular Weight

218.170

Molecular Weight

218.33

Molecular Formula

C15H22O

Molecular Formula

C15H22O

Molecular Formula

C15H22O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.927

Quantitative Estimate Of Drug Likeness（Qed）

0.650