Cespitularin J

Details

• Internal ID: d86f2d5a-6a00-45fb-8b3c-edf358e40146
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: [(3S,4E,6S,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate
• InChI: InChI=1S/C22H30O4/c1-12-6-7-15-8-9-17-19(22(15,4)5)21(25)18(20(17)24)13(2)11-16(10-12)26-14(3)23/h11,15-16,18,20,24H,1,6-10H2,2-5H3/b13-11+/t15-,16+,18+,20+/m1/s1
• InChI Key: DRTGEVIELDJQLH-ASBCJFQQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 6-O-acetylcespitularin F
• CHEMBL382420

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.6415	64.15%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8724	87.24%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	-	0.4281	42.81%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	+	0.6178	61.78%
P-glycoprotein inhibitior	-	0.7007	70.07%
P-glycoprotein substrate	-	0.6677	66.77%
CYP3A4 substrate	+	0.6682	66.82%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8979	89.79%
CYP3A4 inhibition	-	0.8987	89.87%
CYP2C9 inhibition	-	0.7219	72.19%
CYP2C19 inhibition	-	0.7862	78.62%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.5936	59.36%
CYP2C8 inhibition	-	0.6463	64.63%
CYP inhibitory promiscuity	-	0.9515	95.15%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9625	96.25%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.8530	85.30%
Skin irritation	+	0.5376	53.76%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6916	69.16%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.6398	63.98%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5877	58.77%
Acute Oral Toxicity (c)	III	0.4671	46.71%
Estrogen receptor binding	+	0.6030	60.30%
Androgen receptor binding	-	0.6105	61.05%
Thyroid receptor binding	-	0.6124	61.24%
Glucocorticoid receptor binding	+	0.6194	61.94%
Aromatase binding	-	0.6141	61.41%
PPAR gamma	-	0.5749	57.49%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.17%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.55%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.60%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.81%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.79%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.47%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.23%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL5028	O14672	ADAM10	81.41%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.43%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16083136
• LOTUS: LTS0220887
• wikiData: Q104987624