Cyclipostin F

Details

• Internal ID: 4d4ca15f-c98a-4bf0-bcba-0cd738b08bc7
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (8aR)-5-methyl-3-oxo-3-(14-oxohexadecoxy)-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• SMILES (Canonical): CCC(=O)CCCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(O1)C
• SMILES (Isomeric): CCC(=O)CCCCCCCCCCCCCOP1(=O)OC[C@H]2COC(=O)C2=C(O1)C
• InChI: InChI=1S/C23H39O7P/c1-3-21(24)15-13-11-9-7-5-4-6-8-10-12-14-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20H,3-18H2,1-2H3/t20-,31?/m1/s1
• InChI Key: AEULNKPXALBIHK-DXHYANOHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₉O₇P
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.24334058 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 6.27
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.5968	59.68%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6556	65.56%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7187	71.87%
P-glycoprotein inhibitior	+	0.5944	59.44%
P-glycoprotein substrate	-	0.6451	64.51%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8170	81.70%
CYP2C9 inhibition	-	0.7840	78.40%
CYP2C19 inhibition	-	0.7327	73.27%
CYP2D6 inhibition	-	0.8768	87.68%
CYP1A2 inhibition	-	0.7049	70.49%
CYP2C8 inhibition	-	0.6452	64.52%
CYP inhibitory promiscuity	-	0.8490	84.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5289	52.89%
Eye corrosion	-	0.9457	94.57%
Eye irritation	-	0.6723	67.23%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8443	84.43%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5293	52.93%
Acute Oral Toxicity (c)	III	0.4028	40.28%
Estrogen receptor binding	+	0.5753	57.53%
Androgen receptor binding	+	0.6857	68.57%
Thyroid receptor binding	-	0.5285	52.85%
Glucocorticoid receptor binding	+	0.5801	58.01%
Aromatase binding	+	0.5827	58.27%
PPAR gamma	+	0.5585	55.85%
Honey bee toxicity	-	0.8592	85.92%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	+	0.9875	98.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.59%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.40%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.23%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.94%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.81%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.08%	97.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.66%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.72%	90.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.70%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101182226
• LOTUS: LTS0231094
• wikiData: Q75056247