Abyssomicin 2

Details

• Internal ID: b006bbb3-f611-4e3c-bd2d-bb9c9363cc37
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,2S,3S,4E,7S,14S,16S)-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
• SMILES (Canonical): CC1CCC(=O)C2=C3C4(CC(C(O3)(C(C4C=CC1=O)O)C)C)OC2=O
• SMILES (Isomeric): C[C@H]1CCC(=O)C2=C3[C@@]4(C[C@@H]([C@](O3)([C@H]([C@@H]4/C=C/C1=O)O)C)C)OC2=O
• InChI: InChI=1S/C19H22O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11-,15-,18-,19-/m0/s1
• InChI Key: HCCZDBLWIXYZAQ-NFUGBNBJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.47
• 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	+	0.9748	97.48%
Caco-2	+	0.5857	58.57%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7911	79.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	-	0.6842	68.42%
P-glycoprotein inhibitior	-	0.7956	79.56%
P-glycoprotein substrate	-	0.6717	67.17%
CYP3A4 substrate	+	0.6555	65.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8058	80.58%
CYP2C9 inhibition	-	0.9223	92.23%
CYP2C19 inhibition	-	0.9472	94.72%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.6206	62.06%
CYP2C8 inhibition	-	0.7280	72.80%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5266	52.66%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9593	95.93%
Skin irritation	+	0.5996	59.96%
Skin corrosion	-	0.7754	77.54%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7581	75.81%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.8018	80.18%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6500	65.00%
Acute Oral Toxicity (c)	III	0.4418	44.18%
Estrogen receptor binding	+	0.7981	79.81%
Androgen receptor binding	+	0.6182	61.82%
Thyroid receptor binding	-	0.5752	57.52%
Glucocorticoid receptor binding	+	0.6429	64.29%
Aromatase binding	-	0.5548	55.48%
PPAR gamma	+	0.6333	63.33%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9274	92.74%

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	96.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.99%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.87%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.06%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.83%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.28%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684550
• LOTUS: LTS0255547
• wikiData: Q105025619