(2S,4S,4aR,8aR)-4a,8,8-trimethyl-4-[(3-methylfuran-2-yl)methyl]-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

Details

• Internal ID: 9c827f79-9117-4354-a1ef-b05af667e6cb
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (2S,4S,4aR,8aR)-4a,8,8-trimethyl-4-[(3-methylfuran-2-yl)methyl]-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
• InChI: InChI=1S/C20H30O2/c1-13-7-10-22-17(13)11-15-14(2)16(21)12-18-19(3,4)8-6-9-20(15,18)5/h7,10,15-16,18,21H,2,6,8-9,11-12H2,1,3-5H3/t15-,16+,18-,20+/m1/s1
• InChI Key: RHGPNSHMEJUHGA-HNAWSFBYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8156	81.56%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5137	51.37%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.8955	89.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7281	72.81%
P-glycoprotein inhibitior	-	0.7380	73.80%
P-glycoprotein substrate	-	0.7664	76.64%
CYP3A4 substrate	+	0.6044	60.44%
CYP2C9 substrate	-	0.6320	63.20%
CYP2D6 substrate	+	0.3588	35.88%
CYP3A4 inhibition	-	0.5163	51.63%
CYP2C9 inhibition	-	0.7955	79.55%
CYP2C19 inhibition	+	0.6330	63.30%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6518	65.18%
CYP inhibitory promiscuity	+	0.6573	65.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5857	58.57%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9268	92.68%
Skin irritation	-	0.6136	61.36%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8379	83.79%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	-	0.6259	62.59%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8256	82.56%
Acute Oral Toxicity (c)	III	0.7008	70.08%
Estrogen receptor binding	+	0.6716	67.16%
Androgen receptor binding	+	0.5745	57.45%
Thyroid receptor binding	+	0.6619	66.19%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.7062	70.62%
PPAR gamma	+	0.7019	70.19%
Honey bee toxicity	-	0.8991	89.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	87.05%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.82%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.79%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	83.98%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.75%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.01%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.41%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.20%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.48%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.46%	89.00%

Plants that contains it

• Stevia myriadenia

Cross-Links

• PubChem: 162896370
• LOTUS: LTS0171044
• wikiData: Q105236339