Abyssomicin R

Details

• Internal ID: b9f38cee-fcbf-42e8-a265-2992ebfab349
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,2S,3S,4S,5R,7S,9S,14S,16R,18R)-2,4,7,10-tetrahydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
• InChI: InChI=1S/C20H26O9/c1-7-4-17(2,27)14(24)10-13(23)9-15(25)18(3)8(6-21)5-19(9)20(10,29-18)11(12(7)22)16(26)28-19/h7-10,13,15,21-23,25,27H,4-6H2,1-3H3/t7-,8+,9-,10-,13-,15-,17-,18-,19-,20+/m0/s1
• InChI Key: TYUSHSMNEUZGNO-MWQAONRGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₉
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.15768240 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 9
• 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	+	0.9461	94.61%
Caco-2	-	0.5998	59.98%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6686	66.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8680	86.80%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8426	84.26%
P-glycoprotein inhibitior	-	0.7681	76.81%
P-glycoprotein substrate	-	0.6085	60.85%
CYP3A4 substrate	+	0.6533	65.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8803	88.03%
CYP3A4 inhibition	-	0.8403	84.03%
CYP2C9 inhibition	-	0.8815	88.15%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.9093	90.93%
CYP2C8 inhibition	-	0.7131	71.31%
CYP inhibitory promiscuity	-	0.8848	88.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4849	48.49%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9311	93.11%
Skin irritation	-	0.5453	54.53%
Skin corrosion	-	0.9213	92.13%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7333	73.33%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5522	55.22%
skin sensitisation	-	0.8687	86.87%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7980	79.80%
Acute Oral Toxicity (c)	III	0.5346	53.46%
Estrogen receptor binding	+	0.7172	71.72%
Androgen receptor binding	+	0.6626	66.26%
Thyroid receptor binding	+	0.5588	55.88%
Glucocorticoid receptor binding	+	0.6974	69.74%
Aromatase binding	+	0.6109	61.09%
PPAR gamma	-	0.4913	49.13%
Honey bee toxicity	-	0.8197	81.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8850	88.50%

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	98.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.50%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.96%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.91%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	85.63%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.94%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.38%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.92%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.91%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589690
• LOTUS: LTS0047515
• wikiData: Q105267745