Phomoxydiene B

Details

• Internal ID: 302df672-fcc9-450a-8f62-a79a22e48833
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5S)-5-[(S)-hydroxy-[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methyl]oxolan-2-one
• InChI: InChI=1S/C14H18O4/c1-8-9-4-2-3-5-10(17-9)13(8)14(16)11-6-7-12(15)18-11/h2-5,8-11,13-14,16H,6-7H2,1H3/t8-,9+,10-,11+,13-,14-/m1/s1
• InChI Key: KKPJLDMAGFUIFJ-PNQJMIKCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9612	96.12%
Caco-2	+	0.7024	70.24%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7085	70.85%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	-	0.8129	81.29%
P-glycoprotein inhibitior	-	0.8994	89.94%
P-glycoprotein substrate	-	0.8708	87.08%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8806	88.06%
CYP3A4 inhibition	-	0.9474	94.74%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.7276	72.76%
CYP2C8 inhibition	-	0.9295	92.95%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4155	41.55%
Eye corrosion	-	0.8932	89.32%
Eye irritation	-	0.9853	98.53%
Skin irritation	-	0.6351	63.51%
Skin corrosion	-	0.7840	78.40%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5691	56.91%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8428	84.28%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4949	49.49%
Acute Oral Toxicity (c)	IV	0.3678	36.78%
Estrogen receptor binding	-	0.6316	63.16%
Androgen receptor binding	-	0.7377	73.77%
Thyroid receptor binding	-	0.7449	74.49%
Glucocorticoid receptor binding	-	0.5321	53.21%
Aromatase binding	-	0.7157	71.57%
PPAR gamma	-	0.6684	66.84%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.5938	59.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.25%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.18%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.09%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584559
• LOTUS: LTS0087545
• wikiData: Q77371470