7-ethenyl-4b,10-dihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one

Details

• Internal ID: 2edc6503-2806-40f3-9495-857f1a20f176
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 7-ethenyl-4b,10-dihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one
• InChI: InChI=1S/C18H24O3/c1-4-11-7-9-18(21)12-6-5-8-17(2,3)14(12)16(20)15(19)13(18)10-11/h4,10-12,20-21H,1,5-9H2,2-3H3
• InChI Key: VDNOVWWJPIZQBV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7089	70.89%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8188	81.88%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.8328	83.28%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5379	53.79%
BSEP inhibitior	-	0.6023	60.23%
P-glycoprotein inhibitior	-	0.9230	92.30%
P-glycoprotein substrate	-	0.8756	87.56%
CYP3A4 substrate	+	0.5997	59.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.8252	82.52%
CYP2C9 inhibition	-	0.8378	83.78%
CYP2C19 inhibition	-	0.7588	75.88%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.8409	84.09%
CYP2C8 inhibition	-	0.7758	77.58%
CYP inhibitory promiscuity	-	0.8982	89.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5292	52.92%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9082	90.82%
Skin irritation	+	0.5258	52.58%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4799	47.99%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5774	57.74%
skin sensitisation	-	0.5972	59.72%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5267	52.67%
Acute Oral Toxicity (c)	I	0.4293	42.93%
Estrogen receptor binding	-	0.6280	62.80%
Androgen receptor binding	-	0.6022	60.22%
Thyroid receptor binding	+	0.5228	52.28%
Glucocorticoid receptor binding	+	0.6498	64.98%
Aromatase binding	-	0.5685	56.85%
PPAR gamma	+	0.5343	53.43%
Honey bee toxicity	-	0.7770	77.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	96.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.19%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.23%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	86.17%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	85.89%	91.49%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.21%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.87%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.82%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.70%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.64%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.61%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.56%	99.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.74%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816469
• LOTUS: LTS0259101
• wikiData: Q104199260