Phomopone A

Details

• Internal ID: 65ceeaeb-c00c-4fa7-9b7e-ac04191e842f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (2R,6S)-6-hydroxy-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
• SMILES (Canonical): CC1CCC2=C(O1)CCC(C2=O)O
• SMILES (Isomeric): C[C@@H]1CCC2=C(O1)CC[C@@H](C2=O)O
• InChI: InChI=1S/C10H14O3/c1-6-2-3-7-9(13-6)5-4-8(11)10(7)12/h6,8,11H,2-5H2,1H3/t6-,8+/m1/s1
• InChI Key: ARDLOBUAOQMEII-SVRRBLITSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.5761	57.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6534	65.34%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	+	0.9789	97.89%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6302	63.02%
BSEP inhibitior	-	0.9386	93.86%
P-glycoprotein inhibitior	-	0.9584	95.84%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	-	0.5729	57.29%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.8282	82.82%
CYP2C9 inhibition	-	0.9233	92.33%
CYP2C19 inhibition	-	0.6650	66.50%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.5902	59.02%
CYP2C8 inhibition	-	0.9896	98.96%
CYP inhibitory promiscuity	-	0.9281	92.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5543	55.43%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.5571	55.71%
Skin irritation	+	0.5218	52.18%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6047	60.47%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7352	73.52%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5486	54.86%
Acute Oral Toxicity (c)	IV	0.4213	42.13%
Estrogen receptor binding	-	0.7334	73.34%
Androgen receptor binding	-	0.5372	53.72%
Thyroid receptor binding	-	0.7523	75.23%
Glucocorticoid receptor binding	-	0.6631	66.31%
Aromatase binding	-	0.9057	90.57%
PPAR gamma	-	0.7036	70.36%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9276	92.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.22%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.00%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	83.66%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.86%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.86%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.48%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682132
• LOTUS: LTS0275715
• wikiData: Q104917246