(1R,4R,6R,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-15-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one

Details

• Internal ID: 5d361b81-65e8-4195-ab35-af59676d5a01
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,4R,6R,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-15-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
• InChI: InChI=1S/C20H30O3/c1-11-9-12-10-14-19(4)7-6-15(21)18(2,3)13(19)5-8-20(11,14)17(23)16(12)22/h12-16,21-22H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16-,19-,20+/m1/s1
• InChI Key: ZEXONSHGXJXHMH-ATSKHQAFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.10
• 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	+	0.9967	99.67%
Caco-2	-	0.5627	56.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7948	79.48%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6954	69.54%
P-glycoprotein inhibitior	-	0.8426	84.26%
P-glycoprotein substrate	-	0.8756	87.56%
CYP3A4 substrate	+	0.6490	64.90%
CYP2C9 substrate	-	0.6433	64.33%
CYP2D6 substrate	-	0.7771	77.71%
CYP3A4 inhibition	-	0.6964	69.64%
CYP2C9 inhibition	-	0.8504	85.04%
CYP2C19 inhibition	-	0.7605	76.05%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8841	88.41%
CYP2C8 inhibition	-	0.8837	88.37%
CYP inhibitory promiscuity	-	0.8832	88.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9136	91.36%
Skin irritation	+	0.5875	58.75%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7948	79.48%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	+	0.5378	53.78%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6309	63.09%
Acute Oral Toxicity (c)	III	0.7757	77.57%
Estrogen receptor binding	+	0.8323	83.23%
Androgen receptor binding	+	0.6529	65.29%
Thyroid receptor binding	+	0.6886	68.86%
Glucocorticoid receptor binding	+	0.8684	86.84%
Aromatase binding	+	0.6968	69.68%
PPAR gamma	-	0.5715	57.15%
Honey bee toxicity	-	0.6995	69.95%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	90.06%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.81%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.11%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.38%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	83.01%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.31%	94.45%

Plants that contains it

• Euphorbia neriifolia

Cross-Links

• PubChem: 162892336
• LOTUS: LTS0271832
• wikiData: Q105373828