(1R,2S,5R,6R,7S,8R)-2-hydroxy-5-methyl-8-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decane-1-carbaldehyde

Details

• Internal ID: 308927e9-f2c8-4093-a288-780ff72e3adb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
• IUPAC Name: (1R,2S,5R,6R,7S,8R)-2-hydroxy-5-methyl-8-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decane-1-carbaldehyde
• InChI: InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)16-9-10-19(12-21)18(16)17-15(4)8-11-20(17,19)22/h6,12,15-18,22H,3,5,7-11H2,1-2,4H3/t15-,16+,17-,18+,19-,20+/m1/s1
• InChI Key: NEQJTNSFHXSDMD-FGSPNWDHSA-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): 37.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6615	66.15%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5078	50.78%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.8874	88.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5635	56.35%
P-glycoprotein inhibitior	-	0.8185	81.85%
P-glycoprotein substrate	-	0.6705	67.05%
CYP3A4 substrate	+	0.5979	59.79%
CYP2C9 substrate	+	0.6180	61.80%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8389	83.89%
CYP2C9 inhibition	-	0.7098	70.98%
CYP2C19 inhibition	-	0.6700	67.00%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.6689	66.89%
CYP2C8 inhibition	-	0.8052	80.52%
CYP inhibitory promiscuity	-	0.8805	88.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5536	55.36%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9400	94.00%
Skin irritation	+	0.5799	57.99%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4634	46.34%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.5715	57.15%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5931	59.31%
Acute Oral Toxicity (c)	III	0.4890	48.90%
Estrogen receptor binding	+	0.8197	81.97%
Androgen receptor binding	+	0.7695	76.95%
Thyroid receptor binding	+	0.5794	57.94%
Glucocorticoid receptor binding	+	0.8764	87.64%
Aromatase binding	-	0.4925	49.25%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7749	77.49%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9811	98.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.92%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.09%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.16%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.93%	97.50%
CHEMBL233	P35372	Mu opioid receptor	80.29%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163045390
• LOTUS: LTS0208672
• wikiData: Q105178114