(1R,4aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

Details

• Internal ID: 3798fbf1-a7d3-4b45-bf09-9a31e2bf112a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
• SMILES (Canonical): CC1=CC2C(CC1)C(=CCC2C(C)C)C
• SMILES (Isomeric): CC1=CC2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15?/m1/s1
• InChI Key: QMAYBMKBYCGXDH-GNXJLENFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.91%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.44%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.08%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.52%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.36%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.31%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.61%	100.00%

Plants that contains it

• Anethum graveolens
• Artemisia lagocephala
• Artemisia sericea
• Brucea javanica
• Cinnamomum sieboldii
• Cistus creticus
• Cleome chrysantha
• Dryopteris fragrans
• Duguetia confinis
• Ekimia bornmuelleri
• Elsholtzia fruticosa
• Helichrysum bracteiferum
• Humulus lupulus
• Juniperus comitana
• Juniperus durangensis
• Larix gmelinii var. gmelinii
• Larix kaempferi
• Larix sibirica
• Leplaea cedrata
• Picea glehnii
• Picea koraiensis
• Pinus pumila
• Pinus sylvestris
• Platostoma africanum
• Psiadia altissima
• Satureja wiedemanniana
• Sideritis lyciae
• Tagetes lucida
• Teucrium kotschyanum
• Thymus longicaulis
• Uvaria chamae
• Valeriana jatamansi
• Xylopia sericea

Cross-Links

• PubChem: 5315589
• LOTUS: LTS0191845
• wikiData: Q104667367