6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13,16-triol

Details

• Internal ID: 8094dec5-b57d-4a2f-b05e-b4318ea86c8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13,16-triol
• InChI: InChI=1S/C20H34O5/c1-17(10-21)14-4-3-12-9-13-16(24)20(12,8-7-19(13,25)11-22)18(14,2)6-5-15(17)23/h12-16,21-25H,3-11H2,1-2H3
• InChI Key: GIQDPUUXQYRZEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₅
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.24062418 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8887	88.87%
Caco-2	-	0.5352	53.52%
Blood Brain Barrier	+	0.6457	64.57%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4961	49.61%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7642	76.42%
BSEP inhibitior	-	0.6821	68.21%
P-glycoprotein inhibitior	-	0.8935	89.35%
P-glycoprotein substrate	-	0.6797	67.97%
CYP3A4 substrate	+	0.6574	65.74%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7662	76.62%
CYP3A4 inhibition	-	0.9341	93.41%
CYP2C9 inhibition	-	0.8076	80.76%
CYP2C19 inhibition	-	0.7568	75.68%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	-	0.7921	79.21%
CYP2C8 inhibition	-	0.5966	59.66%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7188	71.88%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9437	94.37%
Skin irritation	-	0.6490	64.90%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.8762	87.62%
Human Ether-a-go-go-Related Gene inhibition	-	0.4799	47.99%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6349	63.49%
skin sensitisation	-	0.8925	89.25%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7043	70.43%
Acute Oral Toxicity (c)	III	0.5732	57.32%
Estrogen receptor binding	+	0.8488	84.88%
Androgen receptor binding	+	0.6741	67.41%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	+	0.7708	77.08%
Aromatase binding	+	0.7285	72.85%
PPAR gamma	-	0.6316	63.16%
Honey bee toxicity	-	0.8559	85.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5568	55.68%
Fish aquatic toxicity	+	0.8617	86.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.96%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.76%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.48%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	91.84%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.13%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.11%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.28%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.29%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.98%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85292396
• LOTUS: LTS0089503
• wikiData: Q105009136