Delitzchianone B

Details

• Internal ID: 5d0978c3-613d-4c1a-a872-aa7b64b317d9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione
• InChI: InChI=1S/C21H26O7/c1-3-4-5-6-7-8-21(26)10-13-14(11-28-21)18(23)16-12(17(13)22)9-15(27-2)19(24)20(16)25/h9,22-23,26H,3-8,10-11H2,1-2H3
• InChI Key: HKVXJIPTDPLMRH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₇
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.16785316 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9541	95.41%
Caco-2	-	0.5565	55.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8343	83.43%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	+	0.8516	85.16%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8864	88.64%
BSEP inhibitior	-	0.5528	55.28%
P-glycoprotein inhibitior	-	0.7297	72.97%
P-glycoprotein substrate	-	0.5116	51.16%
CYP3A4 substrate	+	0.6124	61.24%
CYP2C9 substrate	-	0.8085	80.85%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	+	0.5782	57.82%
CYP2C9 inhibition	-	0.8885	88.85%
CYP2C19 inhibition	-	0.5814	58.14%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	+	0.6554	65.54%
CYP2C8 inhibition	+	0.4791	47.91%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7348	73.48%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.5716	57.16%
Skin irritation	-	0.7412	74.12%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.5778	57.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7475	74.75%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7243	72.43%
Acute Oral Toxicity (c)	II	0.3190	31.90%
Estrogen receptor binding	+	0.8523	85.23%
Androgen receptor binding	+	0.7210	72.10%
Thyroid receptor binding	-	0.5648	56.48%
Glucocorticoid receptor binding	+	0.8212	82.12%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.7030	70.30%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7262	72.62%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.90%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.60%	92.68%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.59%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	88.26%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	86.30%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	83.74%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.17%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.48%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.39%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53254545
• LOTUS: LTS0216680
• wikiData: Q105030000