2-ethenyl-10-hydroxy-2,4b,8,8,8a-pentamethyl-4,5,6,7,9,10-hexahydro-3H-phenanthren-1-one

Details

• Internal ID: 1b9e5be0-13bd-4d24-9416-12b4079c7073
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-ethenyl-10-hydroxy-2,4b,8,8,8a-pentamethyl-4,5,6,7,9,10-hexahydro-3H-phenanthren-1-one
• InChI: InChI=1S/C21H32O2/c1-7-19(4)12-9-14-16(17(19)23)15(22)13-21(6)18(2,3)10-8-11-20(14,21)5/h7,15,22H,1,8-13H2,2-6H3
• InChI Key: LGEOTXGZJYVZKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8169	81.69%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6343	63.43%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.6382	63.82%
P-glycoprotein inhibitior	-	0.7848	78.48%
P-glycoprotein substrate	-	0.8889	88.89%
CYP3A4 substrate	+	0.5807	58.07%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.8509	85.09%
CYP2C9 inhibition	-	0.8244	82.44%
CYP2C19 inhibition	-	0.5931	59.31%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.7703	77.03%
CYP2C8 inhibition	-	0.8841	88.41%
CYP inhibitory promiscuity	-	0.8924	89.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5317	53.17%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8159	81.59%
Skin irritation	+	0.6375	63.75%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3656	36.56%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5836	58.36%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4869	48.69%
Acute Oral Toxicity (c)	III	0.6328	63.28%
Estrogen receptor binding	+	0.5522	55.22%
Androgen receptor binding	+	0.6779	67.79%
Thyroid receptor binding	+	0.5817	58.17%
Glucocorticoid receptor binding	+	0.5728	57.28%
Aromatase binding	+	0.6510	65.10%
PPAR gamma	+	0.5471	54.71%
Honey bee toxicity	-	0.8344	83.44%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9920	99.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.66%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	87.25%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.05%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.87%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.69%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.03%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.02%	91.07%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.26%	94.78%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.08%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

• Strychnos vanprukii

Cross-Links

• PubChem: 162894521
• LOTUS: LTS0152226
• wikiData: Q105151316