Phomolide G

Details

• Internal ID: 7387f34a-a656-4802-8636-48d178747e2a
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,4S,5S,6E,8S)-4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C12H20O5/c1-2-3-9-7-11(15)10(14)5-4-8(13)6-12(16)17-9/h4-5,8-11,13-15H,2-3,6-7H2,1H3/b5-4+/t8-,9-,10+,11+/m1/s1
• InChI Key: PTCQELNOCBFIRX-VAVWPVAVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₅
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.13
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (2R,4S,5S,6E,8S)-4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• RefChem:173339
• (2R,4S,5S,6E,8R)-4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• CHEBI:220332

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8814	88.14%
Caco-2	-	0.6052	60.52%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5921	59.21%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.7644	76.44%
CYP3A4 substrate	-	0.5571	55.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.6861	68.61%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.6990	69.90%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	-	0.9193	91.93%
CYP inhibitory promiscuity	-	0.9684	96.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6487	64.87%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8905	89.05%
Skin irritation	-	0.5779	57.79%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6998	69.98%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5985	59.85%
skin sensitisation	-	0.7862	78.62%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6368	63.68%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6576	65.76%
Acute Oral Toxicity (c)	III	0.5303	53.03%
Estrogen receptor binding	-	0.5916	59.16%
Androgen receptor binding	-	0.8291	82.91%
Thyroid receptor binding	-	0.5757	57.57%
Glucocorticoid receptor binding	+	0.6997	69.97%
Aromatase binding	-	0.8866	88.66%
PPAR gamma	-	0.7755	77.55%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9061	90.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.68%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	87.69%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.75%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.75%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.99%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.07%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	80.52%	97.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.23%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60170893
• LOTUS: LTS0117138
• wikiData: Q105214550