(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

Details

• Internal ID: 1537883a-73d4-4d7f-b4cb-d23ef4982c95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
• InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1
• InChI Key: RSWGJHLUYNHPMX-RMGPQRKISA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉O₂-
• Molecular Weight: 301.40 g/mol
• Exact Mass: 301.216755164 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.8501	85.01%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4279	42.79%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	-	0.5394	53.94%
OATP1B3 inhibitior	-	0.2137	21.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7884	78.84%
P-glycoprotein inhibitior	-	0.8263	82.63%
P-glycoprotein substrate	-	0.8214	82.14%
CYP3A4 substrate	+	0.6163	61.63%
CYP2C9 substrate	-	0.6176	61.76%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	+	0.5071	50.71%
CYP2C19 inhibition	+	0.7401	74.01%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	-	0.8626	86.26%
CYP2C8 inhibition	-	0.7968	79.68%
CYP inhibitory promiscuity	-	0.8241	82.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5764	57.64%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.6445	64.45%
Skin irritation	-	0.7081	70.81%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	-	0.8654	86.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4477	44.77%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5084	50.84%
skin sensitisation	-	0.5557	55.57%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7873	78.73%
Acute Oral Toxicity (c)	III	0.8070	80.70%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.4911	49.11%
Thyroid receptor binding	+	0.6946	69.46%
Glucocorticoid receptor binding	+	0.7476	74.76%
Aromatase binding	-	0.7430	74.30%
PPAR gamma	+	0.8707	87.07%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	94.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	89.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.12%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.61%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.93%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.62%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.65%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.89%	89.00%

Plants that contains it

• Pinus massoniana

Cross-Links

• PubChem: 25203395
• NPASS: NPC165435