5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-3,16-diol

Details

• Internal ID: dd46005a-6aa7-4cb8-a026-f829d3cbac17
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-3,16-diol
• InChI: InChI=1S/C20H32O2/c1-12-10-20-11-14(21)16-18(2,3)8-5-9-19(16,4)15(20)7-6-13(12)17(20)22/h10,13-17,21-22H,5-9,11H2,1-4H3
• InChI Key: KIWGHZYWZSFCCY-UHFFFAOYSA-N
• Popularity: 0 references 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: 4.20
• 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	+	0.9973	99.73%
Caco-2	+	0.6750	67.50%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4626	46.26%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5117	51.17%
P-glycoprotein inhibitior	-	0.8703	87.03%
P-glycoprotein substrate	-	0.8070	80.70%
CYP3A4 substrate	+	0.6160	61.60%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.8816	88.16%
CYP2C9 inhibition	-	0.7819	78.19%
CYP2C19 inhibition	-	0.7247	72.47%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.7461	74.61%
CYP2C8 inhibition	-	0.6580	65.80%
CYP inhibitory promiscuity	-	0.7514	75.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5521	55.21%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9701	97.01%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7808	78.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.6376	63.76%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6436	64.36%
skin sensitisation	+	0.5582	55.82%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7782	77.82%
Acute Oral Toxicity (c)	III	0.7566	75.66%
Estrogen receptor binding	+	0.7839	78.39%
Androgen receptor binding	+	0.5973	59.73%
Thyroid receptor binding	+	0.7353	73.53%
Glucocorticoid receptor binding	+	0.8244	82.44%
Aromatase binding	+	0.6451	64.51%
PPAR gamma	-	0.6241	62.41%
Honey bee toxicity	-	0.8642	86.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9749	97.49%

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	94.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.60%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.26%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.99%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.12%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.77%	90.24%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 72983189
• LOTUS: LTS0255387
• wikiData: Q105141700