(+)-6-O-demethylpestalotiopsin C

Details

• Internal ID: 3ee5a0b3-19dd-4019-a286-dfdf642228ea
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,2S,4Z,6R,7R,8S,9R,13R)-6,13-dihydroxy-7-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
• InChI: InChI=1S/C18H28O6/c1-9-6-12(20)15(22-5)14-11-8-17(3,4)18(11,24-16(14)21)13(7-9)23-10(2)19/h6,11-16,20-21H,7-8H2,1-5H3/b9-6-/t11-,12-,13+,14+,15+,16-,18-/m1/s1
• InChI Key: CPXYSVMVVCTVMY-HAPJAXJVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₆
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9604	96.04%
Caco-2	-	0.5321	53.21%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5875	58.75%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8505	85.05%
OATP1B3 inhibitior	+	0.8976	89.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7369	73.69%
P-glycoprotein inhibitior	-	0.8140	81.40%
P-glycoprotein substrate	-	0.7193	71.93%
CYP3A4 substrate	+	0.6659	66.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.6831	68.31%
CYP2C9 inhibition	-	0.7342	73.42%
CYP2C19 inhibition	-	0.6373	63.73%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.6289	62.89%
CYP2C8 inhibition	-	0.7279	72.79%
CYP inhibitory promiscuity	-	0.8139	81.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.3990	39.90%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9358	93.58%
Skin irritation	-	0.6838	68.38%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6401	64.01%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7303	73.03%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4947	49.47%
Acute Oral Toxicity (c)	III	0.3276	32.76%
Estrogen receptor binding	+	0.7917	79.17%
Androgen receptor binding	+	0.6034	60.34%
Thyroid receptor binding	+	0.5323	53.23%
Glucocorticoid receptor binding	+	0.6411	64.11%
Aromatase binding	+	0.5717	57.17%
PPAR gamma	+	0.5758	57.58%
Honey bee toxicity	-	0.7358	73.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.8979	89.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.74%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.15%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.92%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.73%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.00%	92.94%
CHEMBL5028	O14672	ADAM10	80.31%	97.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.07%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587158
• LOTUS: LTS0253312
• wikiData: Q77559390