Cespitularin M

Details

• Internal ID: 84b30e62-1807-4e60-8901-2d1bbdf11968
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,4E,6S,11R,14S)-1,6,14-trihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-en-2-one
• InChI: InChI=1S/C19H30O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-16,20-21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+,19-/m1/s1
• InChI Key: AEJPZVZJLAWSDL-FPPMGGKGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• RefChem:124677
• CHEMBL524465

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.5784	57.84%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.8336	83.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5571	55.71%
BSEP inhibitior	-	0.7647	76.47%
P-glycoprotein inhibitior	-	0.8985	89.85%
P-glycoprotein substrate	-	0.7219	72.19%
CYP3A4 substrate	+	0.6216	62.16%
CYP2C9 substrate	-	0.8167	81.67%
CYP2D6 substrate	-	0.8351	83.51%
CYP3A4 inhibition	-	0.7286	72.86%
CYP2C9 inhibition	-	0.7858	78.58%
CYP2C19 inhibition	-	0.7074	70.74%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.7481	74.81%
CYP2C8 inhibition	-	0.8735	87.35%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9023	90.23%
Skin irritation	+	0.6129	61.29%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6669	66.69%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6942	69.42%
skin sensitisation	-	0.5700	57.00%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4616	46.16%
Acute Oral Toxicity (c)	I	0.3812	38.12%
Estrogen receptor binding	+	0.8084	80.84%
Androgen receptor binding	-	0.5730	57.30%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.8066	80.66%
Aromatase binding	+	0.5842	58.42%
PPAR gamma	-	0.6621	66.21%
Honey bee toxicity	-	0.9191	91.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.51%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.64%	93.03%
CHEMBL4040	P28482	MAP kinase ERK2	88.63%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	87.60%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.37%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.04%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.87%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16083139
• NPASS: NPC4316
• LOTUS: LTS0054070
• wikiData: Q104910100