Phomolide D

Details

• Internal ID: 37bfea1f-16c2-43f6-b3dd-9191ad5084bb
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (5S,8S,10R)-5,8-dihydroxy-10-propyloxecane-2,7-dione
• SMILES (Canonical): CCCC1CC(C(=O)CC(CCC(=O)O1)O)O
• SMILES (Isomeric): CCC[C@@H]1C[C@@H](C(=O)C[C@H](CCC(=O)O1)O)O
• InChI: InChI=1S/C12H20O5/c1-2-3-9-7-11(15)10(14)6-8(13)4-5-12(16)17-9/h8-9,11,13,15H,2-7H2,1H3/t8-,9+,11-/m0/s1
• InChI Key: GTJXRQBMYCQFDB-NGZCFLSTSA-N
• Popularity: 1 reference 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): 83.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 5
• 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	+	0.8472	84.72%
Caco-2	-	0.5154	51.54%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7552	75.52%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8959	89.59%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.7923	79.23%
CYP3A4 substrate	-	0.5186	51.86%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.7044	70.44%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.8260	82.60%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.8497	84.97%
CYP2C8 inhibition	-	0.8905	89.05%
CYP inhibitory promiscuity	-	0.9858	98.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6794	67.94%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.6156	61.56%
Skin irritation	-	0.6098	60.98%
Skin corrosion	-	0.8686	86.86%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6274	62.74%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5208	52.08%
skin sensitisation	-	0.9028	90.28%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5505	55.05%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4594	45.94%
Acute Oral Toxicity (c)	III	0.6169	61.69%
Estrogen receptor binding	+	0.5663	56.63%
Androgen receptor binding	-	0.6909	69.09%
Thyroid receptor binding	-	0.5272	52.72%
Glucocorticoid receptor binding	+	0.5587	55.87%
Aromatase binding	-	0.8500	85.00%
PPAR gamma	-	0.8016	80.16%
Honey bee toxicity	-	0.9414	94.14%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8402	84.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.96%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.10%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.27%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583594
• LOTUS: LTS0179909
• wikiData: Q75064283