(1S,3Z,6S,7E,11R,12R,13S,17S)-1,4,8,14,14,17-hexamethyltricyclo[9.8.0.012,17]nonadeca-3,7-diene-6,13-diol

Details

• Internal ID: a163f2eb-626b-40c6-a35e-594e0c86626f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (1S,3Z,6S,7E,11R,12R,13S,17S)-1,4,8,14,14,17-hexamethyltricyclo[9.8.0.012,17]nonadeca-3,7-diene-6,13-diol
• InChI: InChI=1S/C25H42O2/c1-17-7-8-20-21-22(27)23(3,4)11-12-25(21,6)14-13-24(20,5)10-9-18(2)16-19(26)15-17/h9,15,19-22,26-27H,7-8,10-14,16H2,1-6H3/b17-15+,18-9-/t19-,20-,21+,22+,24-,25-/m1/s1
• InChI Key: MGTAYOKGQOZSLL-NAMNUYHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₂
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.318480578 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.03
• 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	+	1.0000	100.00%
Caco-2	+	0.7168	71.68%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9004	90.04%
P-glycoprotein inhibitior	-	0.6824	68.24%
P-glycoprotein substrate	-	0.8450	84.50%
CYP3A4 substrate	+	0.6089	60.89%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.7686	76.86%
CYP2C9 inhibition	-	0.9021	90.21%
CYP2C19 inhibition	-	0.7539	75.39%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	-	0.6453	64.53%
CYP inhibitory promiscuity	-	0.7373	73.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9576	95.76%
Skin irritation	+	0.5432	54.32%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8530	85.30%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5028	50.28%
skin sensitisation	+	0.6694	66.94%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6848	68.48%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	+	0.8961	89.61%
Androgen receptor binding	+	0.5617	56.17%
Thyroid receptor binding	+	0.7296	72.96%
Glucocorticoid receptor binding	+	0.8684	86.84%
Aromatase binding	+	0.7921	79.21%
PPAR gamma	+	0.5725	57.25%
Honey bee toxicity	-	0.8619	86.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	94.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.03%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.04%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.70%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.31%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.55%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.70%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.31%	96.43%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.04%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.11%	100.00%

Plants that contains it

• Lagochilus leiacanthus
• Scutellaria baicalensis

Cross-Links

• PubChem: 163189028
• LOTUS: LTS0098532
• wikiData: Q104983606