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

Details

• Internal ID: 91621e3d-7239-4428-9c3a-b7e19f45062b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,1,4a-trimethyl-5-[(4-methyl-3,6-dihydro-1,2-dioxin-3-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
• InChI: InChI=1S/C20H32O3/c1-13-6-7-17-19(3,4)18(21)8-10-20(17,5)15(13)12-16-14(2)9-11-22-23-16/h9,15-18,21H,1,6-8,10-12H2,2-5H3
• InChI Key: YSIWCSGRHGCCHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 3
• 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	+	0.9874	98.74%
Caco-2	+	0.7494	74.94%
Blood Brain Barrier	+	0.5566	55.66%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6515	65.15%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6203	62.03%
P-glycoprotein inhibitior	-	0.7265	72.65%
P-glycoprotein substrate	-	0.8310	83.10%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	0.6262	62.62%
CYP2D6 substrate	-	0.6929	69.29%
CYP3A4 inhibition	-	0.5087	50.87%
CYP2C9 inhibition	-	0.7631	76.31%
CYP2C19 inhibition	-	0.7177	71.77%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.7989	79.89%
CYP2C8 inhibition	-	0.5723	57.23%
CYP inhibitory promiscuity	-	0.8824	88.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.7822	78.22%
Skin irritation	-	0.6932	69.32%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7403	74.03%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6980	69.80%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8536	85.36%
Acute Oral Toxicity (c)	III	0.6404	64.04%
Estrogen receptor binding	+	0.6048	60.48%
Androgen receptor binding	+	0.5315	53.15%
Thyroid receptor binding	+	0.6315	63.15%
Glucocorticoid receptor binding	+	0.8127	81.27%
Aromatase binding	+	0.5991	59.91%
PPAR gamma	+	0.6321	63.21%
Honey bee toxicity	-	0.8979	89.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9746	97.46%

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	93.68%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.17%	100.00%
CHEMBL1871	P10275	Androgen Receptor	88.62%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.37%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.20%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

• Croton costatus

Cross-Links

• PubChem: 162994146
• LOTUS: LTS0085721
• wikiData: Q105359693