Phomophyllin D

Details

• Internal ID: cc5feada-7da1-4ddf-9ac2-ce114717b059
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14+,15+/m0/s1
• InChI Key: QLVJIBPBOYHQMU-RBDSIQFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4167035

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7455	74.55%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6997	69.97%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8593	85.93%
BSEP inhibitior	-	0.8627	86.27%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.7950	79.50%
CYP3A4 substrate	+	0.5326	53.26%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.6268	62.68%
CYP2C9 inhibition	-	0.8643	86.43%
CYP2C19 inhibition	-	0.8777	87.77%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.8332	83.32%
CYP2C8 inhibition	-	0.9298	92.98%
CYP inhibitory promiscuity	-	0.7759	77.59%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5513	55.13%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.7757	77.57%
Skin irritation	-	0.5825	58.25%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5372	53.72%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5527	55.27%
skin sensitisation	-	0.7576	75.76%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6227	62.27%
Acute Oral Toxicity (c)	III	0.6993	69.93%
Estrogen receptor binding	-	0.5554	55.54%
Androgen receptor binding	-	0.5112	51.12%
Thyroid receptor binding	+	0.6258	62.58%
Glucocorticoid receptor binding	+	0.6150	61.50%
Aromatase binding	-	0.7088	70.88%
PPAR gamma	-	0.5365	53.65%
Honey bee toxicity	-	0.8373	83.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9516	95.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.86%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.91%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.42%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590000
• LOTUS: LTS0100092
• wikiData: Q105223818