Cespitularin A

Details

• Internal ID: 364193b4-a862-424c-b6d0-ca7523ce13b1
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-ol
• InChI: InChI=1S/C20H28O2/c1-13-5-7-16-8-6-15-12-22-18(19(15)20(16,3)4)11-14(2)10-17(21)9-13/h10,12,16-17,21H,1,5-9,11H2,2-4H3/b14-10+/t16-,17?/m1/s1
• InChI Key: JVNAZMDBBAYMLF-AUORYKPQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL523103

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7835	78.35%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4429	44.29%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9112	91.12%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5270	52.70%
P-glycoprotein inhibitior	-	0.8437	84.37%
P-glycoprotein substrate	-	0.6976	69.76%
CYP3A4 substrate	+	0.6083	60.83%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.6896	68.96%
CYP3A4 inhibition	-	0.7354	73.54%
CYP2C9 inhibition	-	0.7449	74.49%
CYP2C19 inhibition	+	0.6391	63.91%
CYP2D6 inhibition	-	0.8849	88.49%
CYP1A2 inhibition	+	0.6375	63.75%
CYP2C8 inhibition	-	0.6816	68.16%
CYP inhibitory promiscuity	-	0.6389	63.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5791	57.91%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8720	87.20%
Skin irritation	-	0.5611	56.11%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.7315	73.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.7957	79.57%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5490	54.90%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6342	63.42%
Acute Oral Toxicity (c)	III	0.7641	76.41%
Estrogen receptor binding	+	0.5605	56.05%
Androgen receptor binding	-	0.5446	54.46%
Thyroid receptor binding	+	0.5294	52.94%
Glucocorticoid receptor binding	+	0.6150	61.50%
Aromatase binding	+	0.5983	59.83%
PPAR gamma	+	0.7243	72.43%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	94.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.69%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.60%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.05%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.70%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.35%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.37%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.89%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.29%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.08%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12967196
• LOTUS: LTS0261538
• wikiData: Q105135845