[5-[2-(furan-3-yl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

Details

• Internal ID: db9a806e-98fa-474d-b054-73169e178742
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [5-[2-(furan-3-yl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
• InChI: InChI=1S/C20H30O3/c1-15-4-7-18-19(2,13-21)9-3-10-20(18,14-22)17(15)6-5-16-8-11-23-12-16/h8,11-12,17-18,21-22H,1,3-7,9-10,13-14H2,2H3
• InChI Key: AGXJCNOBJWLHQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.6641	66.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4019	40.19%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	-	0.3321	33.21%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.5964	59.64%
BSEP inhibitior	-	0.6820	68.20%
P-glycoprotein inhibitior	-	0.8288	82.88%
P-glycoprotein substrate	-	0.7219	72.19%
CYP3A4 substrate	+	0.6407	64.07%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7001	70.01%
CYP3A4 inhibition	+	0.5754	57.54%
CYP2C9 inhibition	-	0.6635	66.35%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8519	85.19%
CYP1A2 inhibition	-	0.6524	65.24%
CYP2C8 inhibition	+	0.7213	72.13%
CYP inhibitory promiscuity	+	0.6292	62.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5256	52.56%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.7631	76.31%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.7540	75.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.8369	83.69%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7479	74.79%
skin sensitisation	-	0.7293	72.93%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8181	81.81%
Acute Oral Toxicity (c)	III	0.6200	62.00%
Estrogen receptor binding	+	0.7517	75.17%
Androgen receptor binding	+	0.6781	67.81%
Thyroid receptor binding	+	0.6838	68.38%
Glucocorticoid receptor binding	+	0.7956	79.56%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.5726	57.26%
Honey bee toxicity	-	0.8773	87.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5068	50.68%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.01%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.36%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.60%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.80%	96.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.58%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.59%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.07%	95.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.12%	97.50%

Plants that contains it

• Potamogeton natans

Cross-Links

• PubChem: 85362188
• LOTUS: LTS0146697
• wikiData: Q104912079