Abyssomicin N

Details

• Internal ID: 6ac02c95-560c-4f31-b657-b6950008522d
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,2S,3S,5R,7R,9S,14S,16S,18R)-2,10-dihydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
• InChI: InChI=1S/C20H26O6/c1-8-5-9(2)15(22)13-17(24)25-19-7-10(3)18(4)16(23)12(19)6-11(14(8)21)20(13,19)26-18/h8-12,16,22-23H,5-7H2,1-4H3/t8-,9+,10+,11+,12+,16+,18+,19+,20-/m1/s1
• InChI Key: SEIGQUWEVFWKPW-DRQBJEGQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 6
• 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	+	0.9810	98.10%
Caco-2	+	0.5699	56.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7740	77.40%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.8855	88.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6872	68.72%
P-glycoprotein inhibitior	-	0.7316	73.16%
P-glycoprotein substrate	-	0.6515	65.15%
CYP3A4 substrate	+	0.6459	64.59%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7616	76.16%
CYP2C9 inhibition	-	0.8820	88.20%
CYP2C19 inhibition	-	0.9099	90.99%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.7862	78.62%
CYP2C8 inhibition	-	0.7806	78.06%
CYP inhibitory promiscuity	-	0.9389	93.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4299	42.99%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8717	87.17%
Skin irritation	+	0.5494	54.94%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7160	71.60%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5295	52.95%
skin sensitisation	-	0.8264	82.64%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5436	54.36%
Acute Oral Toxicity (c)	I	0.4783	47.83%
Estrogen receptor binding	+	0.7862	78.62%
Androgen receptor binding	+	0.6901	69.01%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	+	0.6926	69.26%
Aromatase binding	+	0.6264	62.64%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8037	80.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	97.56%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.77%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.19%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.57%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.91%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589686
• LOTUS: LTS0051468
• wikiData: Q105251206