(1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-ol

Details

• Internal ID: 649ae347-48cb-455e-ae04-bed097a25743
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-ol
• InChI: InChI=1S/C30H48O2/c1-25(2)15-16-27(5)12-9-19-29(7)13-10-18-26(3,4)21(31)11-14-28(18,6)23(29)22-24(32-22)30(19,8)20(27)17-25/h9,18,20-24,31H,10-17H2,1-8H3/t18-,20+,21-,22-,23+,24-,27-,28-,29-,30+/m0/s1
• InChI Key: FNECMQBEDLKOGE-FEULVJOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.5931	59.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5452	54.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6353	63.53%
P-glycoprotein inhibitior	-	0.6065	60.65%
P-glycoprotein substrate	-	0.7981	79.81%
CYP3A4 substrate	+	0.6686	66.86%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7319	73.19%
CYP3A4 inhibition	-	0.7805	78.05%
CYP2C9 inhibition	-	0.6344	63.44%
CYP2C19 inhibition	+	0.5081	50.81%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.6059	60.59%
CYP2C8 inhibition	-	0.6381	63.81%
CYP inhibitory promiscuity	-	0.8270	82.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5904	59.04%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9391	93.91%
Skin irritation	-	0.5546	55.46%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4385	43.85%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5610	56.10%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4530	45.30%
Acute Oral Toxicity (c)	III	0.7439	74.39%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.6444	64.44%
Thyroid receptor binding	+	0.6806	68.06%
Glucocorticoid receptor binding	+	0.8132	81.32%
Aromatase binding	+	0.7233	72.33%
PPAR gamma	+	0.5935	59.35%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9703	97.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.00%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.31%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.62%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.41%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.98%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.77%	85.30%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.54%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.04%	96.43%

Plants that contains it

• Euphorbia chamaesyce

Cross-Links

• PubChem: 15598269
• LOTUS: LTS0215458
• wikiData: Q104998248