Abyssomicin H

Details

• Internal ID: ddffb8fa-6199-47e8-ae02-eae02f668a3e
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2R,3R,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
• InChI: InChI=1S/C19H24O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h8-11,15-16,22H,4-7H2,1-3H3/t8-,9+,10+,11+,15+,16+,19+/m0/s1
• InChI Key: CQUSWWXXDXWZBS-XGZYVESJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.5825	58.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8572	85.72%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	-	0.2237	22.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5624	56.24%
BSEP inhibitior	-	0.6928	69.28%
P-glycoprotein inhibitior	-	0.7668	76.68%
P-glycoprotein substrate	-	0.7071	70.71%
CYP3A4 substrate	+	0.6247	62.47%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8284	82.84%
CYP2C9 inhibition	-	0.9271	92.71%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	-	0.6495	64.95%
CYP2C8 inhibition	-	0.7393	73.93%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4287	42.87%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9630	96.30%
Skin irritation	+	0.6544	65.44%
Skin corrosion	-	0.8677	86.77%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7414	74.14%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.7408	74.08%
skin sensitisation	-	0.8541	85.41%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4730	47.30%
Acute Oral Toxicity (c)	III	0.3521	35.21%
Estrogen receptor binding	+	0.8040	80.40%
Androgen receptor binding	+	0.6391	63.91%
Thyroid receptor binding	-	0.6585	65.85%
Glucocorticoid receptor binding	+	0.7178	71.78%
Aromatase binding	-	0.6042	60.42%
PPAR gamma	+	0.5412	54.12%
Honey bee toxicity	-	0.8007	80.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.38%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.25%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.19%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.27%	97.05%
CHEMBL1871	P10275	Androgen Receptor	80.60%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.47%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16742974
• LOTUS: LTS0106104
• wikiData: Q104968275