6,9,13-Trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.011,13]tetradecane-8,14-diol

Details

• Internal ID: 0087f32e-0599-44f9-9a73-71b6f33baea1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6,9,13-trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.011,13]tetradecane-8,14-diol
• SMILES (Canonical): CC(C)C1CCC2(C1C3C(C4(CC4CC3(C(C2)O)C)C)O)C
• SMILES (Isomeric): CC(C)C1CCC2(C1C3C(C4(CC4CC3(C(C2)O)C)C)O)C
• InChI: InChI=1S/C20H34O2/c1-11(2)13-6-7-18(3)10-14(21)20(5)9-12-8-19(12,4)17(22)16(20)15(13)18/h11-17,21-22H,6-10H2,1-5H3
• InChI Key: VYTSZYFBSRFSTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5247	52.47%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5153	51.53%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9495	94.95%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8559	85.59%
P-glycoprotein inhibitior	-	0.8956	89.56%
P-glycoprotein substrate	-	0.8250	82.50%
CYP3A4 substrate	+	0.5369	53.69%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	+	0.3527	35.27%
CYP3A4 inhibition	-	0.8885	88.85%
CYP2C9 inhibition	-	0.7114	71.14%
CYP2C19 inhibition	-	0.7846	78.46%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	+	0.6477	64.77%
CYP2C8 inhibition	-	0.8907	89.07%
CYP inhibitory promiscuity	-	0.8745	87.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.6793	67.93%
Skin irritation	+	0.5343	53.43%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6051	60.51%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6790	67.90%
skin sensitisation	-	0.5702	57.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7406	74.06%
Acute Oral Toxicity (c)	III	0.7231	72.31%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	+	0.5721	57.21%
Thyroid receptor binding	+	0.6777	67.77%
Glucocorticoid receptor binding	+	0.6153	61.53%
Aromatase binding	+	0.6355	63.55%
PPAR gamma	-	0.6892	68.92%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9547	95.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.82%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.92%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.83%	96.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.80%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.00%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.92%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.80%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	82.09%	95.38%
CHEMBL226	P30542	Adenosine A1 receptor	82.08%	95.93%

Plants that contains it

• Gyrothyra underwoodiana

Cross-Links

• PubChem: 74036716
• LOTUS: LTS0254594
• wikiData: Q105299343