[3-hydroxy-3,4a,8,8-tetramethyl-4-(3-methylpenta-2,4-dienyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate

Details

• Internal ID: 1818ead0-9294-4257-8a6f-e7b672da8dd5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3-hydroxy-3,4a,8,8-tetramethyl-4-(3-methylpenta-2,4-dienyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
• InChI: InChI=1S/C22H36O3/c1-8-15(2)10-11-17-21(6)13-9-12-20(4,5)18(21)14-19(22(17,7)24)25-16(3)23/h8,10,17-19,24H,1,9,11-14H2,2-7H3
• InChI Key: HGALRQOZWPGLJI-UHFFFAOYSA-N
• Popularity: 0 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): 46.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8190	81.90%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8201	82.01%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8747	87.47%
OATP1B3 inhibitior	+	0.8250	82.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7915	79.15%
P-glycoprotein inhibitior	-	0.6103	61.03%
P-glycoprotein substrate	-	0.8431	84.31%
CYP3A4 substrate	+	0.6675	66.75%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.6408	64.08%
CYP2C9 inhibition	-	0.7067	70.67%
CYP2C19 inhibition	-	0.6176	61.76%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.8459	84.59%
CYP2C8 inhibition	-	0.5911	59.11%
CYP inhibitory promiscuity	-	0.8251	82.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9615	96.15%
Skin irritation	+	0.5198	51.98%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7903	79.03%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5773	57.73%
skin sensitisation	-	0.5372	53.72%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6899	68.99%
Acute Oral Toxicity (c)	III	0.7722	77.22%
Estrogen receptor binding	+	0.8266	82.66%
Androgen receptor binding	-	0.6010	60.10%
Thyroid receptor binding	+	0.6722	67.22%
Glucocorticoid receptor binding	+	0.7498	74.98%
Aromatase binding	+	0.5252	52.52%
PPAR gamma	+	0.7933	79.33%
Honey bee toxicity	-	0.6670	66.70%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
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	96.66%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.95%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.98%	91.19%
CHEMBL233	P35372	Mu opioid receptor	90.12%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	84.78%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.68%	89.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.26%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.73%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.64%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.55%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.30%	98.95%
CHEMBL5028	O14672	ADAM10	81.07%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.07%	91.07%

Plants that contains it

• Koanophyllon conglobatum

Cross-Links

• PubChem: 85207220
• LOTUS: LTS0167535
• wikiData: Q105027656