[(1R,4aR,4bR,7S,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,10a-octahydrophenanthren-1-yl]methanol

Details

• Internal ID: 9b1ed0d5-e28f-41a1-81d4-5672bffbe937
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,4aR,4bR,7S,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,10a-octahydrophenanthren-1-yl]methanol
• InChI: InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,9,12,14-15,17-18,21H,5-6,8,10-11,13H2,1-4H3/t15-,17+,18+,19+,20-/m1/s1
• InChI Key: CMWYPSOTQPQODF-QDGKJQRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O
• Molecular Weight: 288.50 g/mol
• Exact Mass: 288.245315640 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.97
• H-Bond Acceptor: 1
• 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	+	0.9943	99.43%
Caco-2	+	0.8617	86.17%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6522	65.22%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.7865	78.65%
OATP1B3 inhibitior	+	0.7881	78.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5180	51.80%
P-glycoprotein inhibitior	-	0.8896	88.96%
P-glycoprotein substrate	-	0.7461	74.61%
CYP3A4 substrate	+	0.5399	53.99%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.7867	78.67%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	+	0.6146	61.46%
CYP2C19 inhibition	+	0.5145	51.45%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	-	0.8596	85.96%
CYP inhibitory promiscuity	-	0.5811	58.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6398	63.98%
Eye corrosion	-	0.9595	95.95%
Eye irritation	-	0.9617	96.17%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4741	47.41%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6226	62.26%
skin sensitisation	+	0.6943	69.43%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9360	93.60%
Acute Oral Toxicity (c)	IV	0.6322	63.22%
Estrogen receptor binding	+	0.5465	54.65%
Androgen receptor binding	-	0.5890	58.90%
Thyroid receptor binding	+	0.6905	69.05%
Glucocorticoid receptor binding	+	0.5786	57.86%
Aromatase binding	-	0.6332	63.32%
PPAR gamma	+	0.5293	52.93%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	98.75%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.47%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	87.17%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.27%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.83%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%

Plants that contains it

• Nepeta teydea

Cross-Links

• PubChem: 101938888
• LOTUS: LTS0250045
• wikiData: Q104965315