(1S,4R,9R,10S,13S,15R,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-15,16-diol

Details

• Internal ID: f2e66f12-cf7e-4a79-9137-75ce3ea53f2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4R,9R,10S,13S,15R,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-15,16-diol
• InChI: InChI=1S/C20H32O2/c1-12-13-6-7-15-19(4)10-5-9-18(2,3)14(19)8-11-20(15,16(12)21)17(13)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+/m0/s1
• InChI Key: HGUZTKWPZYWZQU-CTGXHRHHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• 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	+	0.9915	99.15%
Caco-2	+	0.5509	55.09%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5499	54.99%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	-	0.2460	24.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6431	64.31%
P-glycoprotein inhibitior	-	0.8306	83.06%
P-glycoprotein substrate	-	0.9190	91.90%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.8802	88.02%
CYP2C9 inhibition	-	0.6319	63.19%
CYP2C19 inhibition	-	0.6201	62.01%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.6119	61.19%
CYP2C8 inhibition	-	0.6338	63.38%
CYP inhibitory promiscuity	-	0.5155	51.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5832	58.32%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.6790	67.90%
Skin irritation	-	0.5328	53.28%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5444	54.44%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6084	60.84%
skin sensitisation	-	0.5280	52.80%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6486	64.86%
Acute Oral Toxicity (c)	I	0.5082	50.82%
Estrogen receptor binding	+	0.7282	72.82%
Androgen receptor binding	+	0.5979	59.79%
Thyroid receptor binding	+	0.7052	70.52%
Glucocorticoid receptor binding	+	0.7931	79.31%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	-	0.6156	61.56%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.68%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.24%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.61%	94.75%
CHEMBL4072	P07858	Cathepsin B	88.69%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.91%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.81%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.79%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	82.01%	98.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%
CHEMBL1871	P10275	Androgen Receptor	81.06%	96.43%

Plants that contains it

• Solenostoma hyalinum

Cross-Links

• PubChem: 101168859
• NPASS: NPC5604