Abyssomicin 5

Details

• Internal ID: 2e384379-7a4f-43b1-9c88-7c2ff828167c
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,4S,5R,7S,10Z,14S)-2,4,10-trihydroxy-1,7,16-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
• InChI: InChI=1S/C19H24O7/c1-7-4-5-9(20)10-16(24)25-18-6-8(2)17(3)15(23)12(18)14(22)11(13(7)21)19(10,18)26-17/h7-8,11-12,14-15,20,22-23H,4-6H2,1-3H3/b10-9+/t7-,8?,11+,12?,14+,15?,17-,18-,19?/m0/s1
• InChI Key: WXMZHRVVOZXDJP-YQQCXHNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9551	95.51%
Caco-2	+	0.5907	59.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6798	67.98%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8590	85.90%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6842	68.42%
BSEP inhibitior	-	0.8329	83.29%
P-glycoprotein inhibitior	-	0.8052	80.52%
P-glycoprotein substrate	-	0.6561	65.61%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7701	77.01%
CYP2C9 inhibition	-	0.8687	86.87%
CYP2C19 inhibition	-	0.9157	91.57%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.8422	84.22%
CYP2C8 inhibition	+	0.4883	48.83%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5014	50.14%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8627	86.27%
Skin irritation	+	0.5360	53.60%
Skin corrosion	-	0.8505	85.05%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7564	75.64%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5576	55.76%
skin sensitisation	-	0.8252	82.52%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5289	52.89%
Acute Oral Toxicity (c)	I	0.3440	34.40%
Estrogen receptor binding	+	0.7208	72.08%
Androgen receptor binding	+	0.6762	67.62%
Thyroid receptor binding	+	0.6261	62.61%
Glucocorticoid receptor binding	+	0.6926	69.26%
Aromatase binding	+	0.5449	54.49%
PPAR gamma	+	0.5383	53.83%
Honey bee toxicity	-	0.8724	87.24%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9073	90.73%

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	97.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.40%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.75%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.38%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.16%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.69%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.99%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.37%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684553
• LOTUS: LTS0167932
• wikiData: Q105314766