Phomolide F

Details

• Internal ID: bc0a9502-2f05-4990-be60-f810b49138f3
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,4S,5S,6E,8Z)-4,5-dihydroxy-2-(2-hydroxypropyl)-2,3,4,5-tetrahydrooxecin-10-one
• InChI: InChI=1S/C12H18O5/c1-8(13)6-9-7-11(15)10(14)4-2-3-5-12(16)17-9/h2-5,8-11,13-15H,6-7H2,1H3/b4-2+,5-3-/t8?,9-,10+,11+/m1/s1
• InChI Key: SRAAWEIBAJQUTM-BUZYLPQZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8341	83.41%
Caco-2	-	0.5452	54.52%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5736	57.36%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9549	95.49%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.7458	74.58%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.8967	89.67%
CYP2C9 inhibition	-	0.9470	94.70%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	-	0.9654	96.54%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	-	0.9586	95.86%
Eye irritation	-	0.8789	87.89%
Skin irritation	-	0.5782	57.82%
Skin corrosion	-	0.7624	76.24%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6274	62.74%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5701	57.01%
skin sensitisation	-	0.7755	77.55%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6232	62.32%
Acute Oral Toxicity (c)	III	0.4667	46.67%
Estrogen receptor binding	-	0.7440	74.40%
Androgen receptor binding	-	0.8385	83.85%
Thyroid receptor binding	-	0.6811	68.11%
Glucocorticoid receptor binding	+	0.7673	76.73%
Aromatase binding	-	0.7907	79.07%
PPAR gamma	-	0.8105	81.05%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6515	65.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.60%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.74%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.43%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.62%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.93%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588838
• LOTUS: LTS0030459
• wikiData: Q105258823