Neosetophomone A

Details

• Internal ID: 37869c9f-5f12-49da-9148-2e4c7535f1a8
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,3S,5E,9E,11S,13S,15S)-11,20-dihydroxy-3,7,7,10,16-pentamethyl-2,18-dioxatetracyclo[13.3.3.01,15.03,13]henicosa-5,9,16,19-tetraen-21-one
• SMILES (Canonical): CC1=CCC(C=CCC2(C(CC1O)CC34C(=COC3(O2)C=C(C4=O)O)C)C)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C/C[C@]2([C@H](C[C@@H]1O)C[C@@]34C(=CO[C@]3(O2)C=C(C4=O)O)C)C)(C)C
• InChI: InChI=1S/C24H32O5/c1-15-7-10-21(3,4)8-6-9-22(5)17(11-18(15)25)12-23-16(2)14-28-24(23,29-22)13-19(26)20(23)27/h6-8,13-14,17-18,25-26H,9-12H2,1-5H3/b8-6+,15-7+/t17-,18+,22+,23+,24+/m1/s1
• InChI Key: JDGBKIDDVUAAPL-LLEJUZHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₅
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.22497412 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.5614	56.14%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7002	70.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8736	87.36%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8923	89.23%
P-glycoprotein inhibitior	-	0.5294	52.94%
P-glycoprotein substrate	-	0.5360	53.60%
CYP3A4 substrate	+	0.6588	65.88%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.8014	80.14%
CYP2C9 inhibition	-	0.9260	92.60%
CYP2C19 inhibition	-	0.8992	89.92%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.7955	79.55%
CYP2C8 inhibition	+	0.5082	50.82%
CYP inhibitory promiscuity	-	0.9376	93.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4446	44.46%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8925	89.25%
Skin irritation	+	0.5685	56.85%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5115	51.15%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.7386	73.86%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.8268	82.68%
Acute Oral Toxicity (c)	I	0.6084	60.84%
Estrogen receptor binding	+	0.7650	76.50%
Androgen receptor binding	+	0.6378	63.78%
Thyroid receptor binding	+	0.7004	70.04%
Glucocorticoid receptor binding	+	0.7573	75.73%
Aromatase binding	+	0.8137	81.37%
PPAR gamma	-	0.5371	53.71%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9692	96.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.96%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.39%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL1871	P10275	Androgen Receptor	86.20%	96.43%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.11%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683130
• LOTUS: LTS0055172
• wikiData: Q105125443