Abyssomicin X

Details

• Internal ID: 109c0868-23a9-45a7-91f9-65e3a2c26ed3
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid
• SMILES (Canonical): CC1CC2(C(C=C1C)C=CC(=O)O)C(=C(C(=O)O2)C(=O)C(C)CC(=O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@]2([C@@H](C=C1C)/C=C/C(=O)O)C(=C(C(=O)O2)C(=O)[C@@H](C)CC(=O)C)O
• InChI: InChI=1S/C20H24O7/c1-10-8-14(5-6-15(22)23)20(9-12(10)3)18(25)16(19(26)27-20)17(24)11(2)7-13(4)21/h5-6,8,11-12,14,25H,7,9H2,1-4H3,(H,22,23)/b6-5+/t11-,12+,14+,20-/m0/s1
• InChI Key: JOZRZQMZAIQZPI-MAANMWGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL4211994

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	-	0.5719	57.19%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6776	67.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.8941	89.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9165	91.65%
P-glycoprotein inhibitior	-	0.6386	63.86%
P-glycoprotein substrate	-	0.5316	53.16%
CYP3A4 substrate	+	0.6149	61.49%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8923	89.23%
CYP3A4 inhibition	-	0.8899	88.99%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.8771	87.71%
CYP2C8 inhibition	-	0.7453	74.53%
CYP inhibitory promiscuity	-	0.9147	91.47%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4914	49.14%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9404	94.04%
Skin irritation	-	0.5141	51.41%
Skin corrosion	-	0.8685	86.85%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6392	63.92%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6080	60.80%
skin sensitisation	-	0.6587	65.87%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5698	56.98%
Acute Oral Toxicity (c)	III	0.4209	42.09%
Estrogen receptor binding	+	0.5295	52.95%
Androgen receptor binding	+	0.6045	60.45%
Thyroid receptor binding	-	0.5670	56.70%
Glucocorticoid receptor binding	+	0.6881	68.81%
Aromatase binding	-	0.6107	61.07%
PPAR gamma	+	0.6980	69.80%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9549	95.49%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.31%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.05%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.58%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.07%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.81%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.58%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.34%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132967548
• LOTUS: LTS0215572
• wikiData: Q105132604