Phaitanthrin D

Details

• Internal ID: 7f2d8876-3ee2-463d-bd16-7e749d3b3fa6
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1S,5R)-3-oxa-12,20-diazapentacyclo[10.8.0.01,5.06,11.014,19]icosa-6,8,10,14,16,18-hexaene-4,13-dione
• InChI: InChI=1S/C17H12N2O3/c20-15-10-5-1-3-7-12(10)18-17-9-22-16(21)14(17)11-6-2-4-8-13(11)19(15)17/h1-8,14,18H,9H2/t14-,17+/m0/s1
• InChI Key: YVTWVVANWZQLQY-WMLDXEAASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂N₂O₃
• Molecular Weight: 292.29 g/mol
• Exact Mass: 292.08479225 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL509375

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.8059	80.59%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5303	53.03%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8198	81.98%
BSEP inhibitior	-	0.4696	46.96%
P-glycoprotein inhibitior	-	0.7964	79.64%
P-glycoprotein substrate	-	0.7772	77.72%
CYP3A4 substrate	+	0.5746	57.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.8441	84.41%
CYP2C9 inhibition	-	0.6182	61.82%
CYP2C19 inhibition	-	0.5880	58.80%
CYP2D6 inhibition	-	0.8483	84.83%
CYP1A2 inhibition	+	0.6928	69.28%
CYP2C8 inhibition	-	0.8535	85.35%
CYP inhibitory promiscuity	-	0.7956	79.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9361	93.61%
Skin irritation	-	0.8156	81.56%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7154	71.54%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8964	89.64%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.8066	80.66%
Acute Oral Toxicity (c)	III	0.5489	54.89%
Estrogen receptor binding	+	0.7448	74.48%
Androgen receptor binding	+	0.6451	64.51%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5681	56.81%
Aromatase binding	+	0.7296	72.96%
PPAR gamma	+	0.7526	75.26%
Honey bee toxicity	-	0.8297	82.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7289	72.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	93.61%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.17%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.01%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.62%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.58%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	85.08%	95.48%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.40%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.93%	83.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.80%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.36%	94.62%

Plants that contains it

• Phaius mishmensis

Cross-Links

• PubChem: 44561298
• LOTUS: LTS0145076
• wikiData: Q105365978