(1S,2S,3R,4S,7S,8R,11R,12S,15S)-4,8,11,12,15-pentamethyltetracyclo[9.3.1.02,8.03,7]pentadecane-1,4-diol

Details

• Internal ID: fe4748ec-1bd1-46fe-91a7-1bfd104a3e8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,2S,3R,4S,7S,8R,11R,12S,15S)-4,8,11,12,15-pentamethyltetracyclo[9.3.1.02,8.03,7]pentadecane-1,4-diol
• InChI: InChI=1S/C20H34O2/c1-12-6-9-20(22)13(2)17(12,3)10-11-18(4)14-7-8-19(5,21)15(14)16(18)20/h12-16,21-22H,6-11H2,1-5H3/t12-,13-,14-,15+,16-,17+,18+,19-,20-/m0/s1
• InChI Key: LSYWVRMBJBFMLJ-FZEPLECCSA-N
• Popularity: 2 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: 4.30
• Atomic LogP (AlogP): 4.00
• 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	+	0.9943	99.43%
Caco-2	+	0.4905	49.05%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5622	56.22%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7711	77.11%
P-glycoprotein inhibitior	-	0.8835	88.35%
P-glycoprotein substrate	-	0.8313	83.13%
CYP3A4 substrate	+	0.5942	59.42%
CYP2C9 substrate	+	0.6198	61.98%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.7633	76.33%
CYP2C19 inhibition	-	0.8587	85.87%
CYP2D6 inhibition	-	0.9592	95.92%
CYP1A2 inhibition	+	0.6933	69.33%
CYP2C8 inhibition	-	0.8541	85.41%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5541	55.41%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.7327	73.27%
Skin irritation	+	0.6473	64.73%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4458	44.58%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5380	53.80%
skin sensitisation	-	0.5670	56.70%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.7553	75.53%
Estrogen receptor binding	+	0.7809	78.09%
Androgen receptor binding	+	0.5231	52.31%
Thyroid receptor binding	+	0.7233	72.33%
Glucocorticoid receptor binding	+	0.6166	61.66%
Aromatase binding	+	0.7421	74.21%
PPAR gamma	-	0.7025	70.25%
Honey bee toxicity	-	0.7975	79.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8784	87.84%

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	97.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.15%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.09%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.45%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.44%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.89%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	81.11%	95.93%
CHEMBL204	P00734	Thrombin	80.47%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.41%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163048225
• LOTUS: LTS0207222
• wikiData: Q105156852