Plorantinone A

Details

• Internal ID: b3ac04d2-8c41-4d34-aeb6-41a066d5f985
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (4aR,6S,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H22O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h10,12,16H,4-8H2,1-3H3/t10-,12+,14-,15+/m1/s1
• InChI Key: HPOGLDHHCCWZQO-BQPHKTIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8517	85.17%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6158	61.58%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5092	50.92%
BSEP inhibitior	-	0.6799	67.99%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.9383	93.83%
CYP3A4 substrate	+	0.5921	59.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.7121	71.21%
CYP2C9 inhibition	-	0.7838	78.38%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.7341	73.41%
CYP2C8 inhibition	-	0.8726	87.26%
CYP inhibitory promiscuity	-	0.8224	82.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5385	53.85%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.5534	55.34%
Skin irritation	-	0.5958	59.58%
Skin corrosion	-	0.9717	97.17%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5680	56.80%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	-	0.6092	60.92%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5318	53.18%
Acute Oral Toxicity (c)	III	0.6916	69.16%
Estrogen receptor binding	-	0.5386	53.86%
Androgen receptor binding	+	0.5799	57.99%
Thyroid receptor binding	-	0.5088	50.88%
Glucocorticoid receptor binding	-	0.5313	53.13%
Aromatase binding	-	0.6333	63.33%
PPAR gamma	-	0.6363	63.63%
Honey bee toxicity	-	0.9318	93.18%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9782	97.82%

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	94.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.26%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.98%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.11%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.14%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.88%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	81.79%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101711461
• LOTUS: LTS0134559
• wikiData: Q77377886