Phaseolorin D

Details

• Internal ID: d2a7ee6b-8d27-4832-bde6-0a5e29845982
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (1S,3S,4S,4aR,9aS)-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-2,3,4,10-tetrahydro-1H-anthracen-9-one
• InChI: InChI=1S/C16H20O6/c1-8-5-11(19)16(22)14(21)12-9(3-2-4-10(12)18)6-15(16,7-17)13(8)20/h2-4,8,11,13,17-20,22H,5-7H2,1H3/t8-,11-,13-,15+,16-/m0/s1
• InChI Key: WLNZHXKQQJGSEZ-OVYMNYHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -0.40
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9644	96.44%
Caco-2	-	0.6182	61.82%
Blood Brain Barrier	-	0.6365	63.65%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6932	69.32%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9054	90.54%
P-glycoprotein inhibitior	-	0.9779	97.79%
P-glycoprotein substrate	-	0.6534	65.34%
CYP3A4 substrate	+	0.6137	61.37%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8321	83.21%
CYP3A4 inhibition	-	0.7626	76.26%
CYP2C9 inhibition	-	0.9087	90.87%
CYP2C19 inhibition	-	0.8779	87.79%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	+	0.6417	64.17%
CYP2C8 inhibition	-	0.8553	85.53%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9950	99.50%
Eye irritation	-	0.9678	96.78%
Skin irritation	-	0.6953	69.53%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7560	75.60%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7410	74.10%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5385	53.85%
Acute Oral Toxicity (c)	III	0.6645	66.45%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	+	0.6885	68.85%
Thyroid receptor binding	+	0.6460	64.60%
Glucocorticoid receptor binding	+	0.6976	69.76%
Aromatase binding	-	0.5168	51.68%
PPAR gamma	+	0.6314	63.14%
Honey bee toxicity	-	0.9155	91.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9226	92.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.25%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.05%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.49%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.35%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.26%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.86%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682908
• LOTUS: LTS0056138
• wikiData: Q105308119