7-Ethenyl-6-hydroxy-1,4b,7,10a-tetramethyl-5,6,8,8a,9,10-hexahydrophenanthren-3-one

Details

• Internal ID: 9cf35881-1dcc-40a0-99b5-56b63fff757d
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 7-ethenyl-6-hydroxy-1,4b,7,10a-tetramethyl-5,6,8,8a,9,10-hexahydrophenanthren-3-one
• InChI: InChI=1S/C20H28O2/c1-6-18(3)11-14-7-8-19(4)13(2)9-15(21)10-16(19)20(14,5)12-17(18)22/h6,9-10,14,17,22H,1,7-8,11-12H2,2-5H3
• InChI Key: BHDFZMZJKYJOTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.21
• 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	+	0.7778	77.78%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6698	66.98%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7121	71.21%
P-glycoprotein inhibitior	-	0.8763	87.63%
P-glycoprotein substrate	-	0.7940	79.40%
CYP3A4 substrate	+	0.5946	59.46%
CYP2C9 substrate	-	0.7696	76.96%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.8825	88.25%
CYP2C19 inhibition	-	0.8333	83.33%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.8859	88.59%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5034	50.34%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9472	94.72%
Skin irritation	+	0.5878	58.78%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4073	40.73%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5565	55.65%
skin sensitisation	+	0.5715	57.15%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6591	65.91%
Acute Oral Toxicity (c)	III	0.7420	74.20%
Estrogen receptor binding	+	0.6665	66.65%
Androgen receptor binding	+	0.5850	58.50%
Thyroid receptor binding	+	0.6948	69.48%
Glucocorticoid receptor binding	+	0.7870	78.70%
Aromatase binding	+	0.7070	70.70%
PPAR gamma	-	0.5903	59.03%
Honey bee toxicity	-	0.8364	83.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	93.12%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	92.16%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.36%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.54%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.93%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.34%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.68%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.00%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.91%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.19%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.65%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL1871	P10275	Androgen Receptor	81.06%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%

Plants that contains it

• Petalostigma pubescens

Cross-Links

• PubChem: 73239194
• LOTUS: LTS0029172
• wikiData: Q104935888