[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate

Details

• Internal ID: 4be8e497-f0b8-4a7a-9477-9314f8e59eed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
• InChI: InChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)9-12-21(4)17(2)10-13-22(5)19(15-23)7-6-8-20(21)22/h7,15-17,20H,6,8-14H2,1-5H3/t16-,17+,20+,21-,22+/m0/s1
• InChI Key: YDVJPRKDQXYPCK-HMNPXLOQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

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	+	0.7573	75.73%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.8855	88.55%
OATP1B3 inhibitior	+	0.9000	90.00%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9178	91.78%
P-glycoprotein inhibitior	-	0.5201	52.01%
P-glycoprotein substrate	-	0.7263	72.63%
CYP3A4 substrate	+	0.6315	63.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9036	90.36%
CYP3A4 inhibition	-	0.6934	69.34%
CYP2C9 inhibition	-	0.7842	78.42%
CYP2C19 inhibition	-	0.6225	62.25%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.8173	81.73%
CYP2C8 inhibition	-	0.6604	66.04%
CYP inhibitory promiscuity	-	0.5058	50.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4831	48.31%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.9105	91.05%
Skin irritation	-	0.7001	70.01%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7994	79.94%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	-	0.5978	59.78%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4693	46.93%
Acute Oral Toxicity (c)	III	0.6584	65.84%
Estrogen receptor binding	+	0.8053	80.53%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7422	74.22%
Glucocorticoid receptor binding	+	0.6823	68.23%
Aromatase binding	+	0.7198	71.98%
PPAR gamma	-	0.5937	59.37%
Honey bee toxicity	-	0.8396	83.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.54%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.39%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.98%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.90%	91.19%
CHEMBL5028	O14672	ADAM10	80.72%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.28%	82.69%

Plants that contains it

• Cistus monspeliensis

Cross-Links

• PubChem: 637193
• LOTUS: LTS0257077
• wikiData: Q105347058