(3S,4Z,6R,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one

Details

• Internal ID: 0c26f99c-025d-4ca7-82b5-4305bb20deb2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (3S,4Z,6R,11R,16R)-6,16-dihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
• InChI: InChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h10,13-14,16,18,21-22H,1,5-9H2,2-4H3/b12-10-/t13-,14-,16+,18+/m1/s1
• InChI Key: PYHGXJSOVZVBAF-AKYUUZAGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7106	71.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7357	73.57%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.8905	89.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7033	70.33%
P-glycoprotein inhibitior	-	0.8648	86.48%
P-glycoprotein substrate	-	0.7431	74.31%
CYP3A4 substrate	+	0.6044	60.44%
CYP2C9 substrate	-	0.6830	68.30%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.7845	78.45%
CYP2C19 inhibition	-	0.7709	77.09%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8105	81.05%
CYP2C8 inhibition	-	0.7831	78.31%
CYP inhibitory promiscuity	-	0.8956	89.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5208	52.08%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.8664	86.64%
Skin irritation	+	0.5632	56.32%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4548	45.48%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5607	56.07%
skin sensitisation	-	0.5560	55.60%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.3871	38.71%
Estrogen receptor binding	+	0.5756	57.56%
Androgen receptor binding	-	0.6769	67.69%
Thyroid receptor binding	+	0.5434	54.34%
Glucocorticoid receptor binding	+	0.6918	69.18%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6343	63.43%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9719	97.19%

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	92.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.51%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.57%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.15%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.28%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.69%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.58%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.58%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163001072
• LOTUS: LTS0244963
• wikiData: Q105216582