Abyssomicin B

Details

• Internal ID: 64d11a50-f355-49bf-a0bd-2f8d7c98e8d1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2R,3R,7S,8S,10R,15R,17R)-2,7-dihydroxy-8,10,17-trimethyl-6,14,18-trioxa-5-azapentacyclo[10.5.2.14,7.03,15.015,19]icosa-4,12(19)-diene-11,13-dione
• SMILES (Canonical): CC1CC(C2(CC(=NO2)C3C(C4C(CC35C(=C(C1=O)C(=O)O5)O4)C)O)O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2(CC(=NO2)[C@@H]3[C@H]([C@H]4[C@@H](C[C@]35C(=C(C1=O)C(=O)O5)O4)C)O)O)C
• InChI: InChI=1S/C19H23NO7/c1-7-4-9(3)19(24)6-10(20-27-19)12-14(22)15-8(2)5-18(12)16(25-15)11(13(7)21)17(23)26-18/h7-9,12,14-15,22,24H,4-6H2,1-3H3/t7-,8-,9+,12-,14-,15-,18-,19+/m1/s1
• InChI Key: JKMXMRTVIHXWDO-MTONHXPSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₇
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14745207 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• Abybetaomicin B
• CHEBI:199171
• (1R,2R,3R,7S,8S,10R,15R,17R)-2,7-dihydroxy-8,10,17-trimethyl-6,14,18-trioxa-5-azapentacyclo[10.5.2.14,7.03,15.015,19]icosa-4,12(19)-diene-11,13-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9818	98.18%
Caco-2	+	0.5120	51.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5071	50.71%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8862	88.62%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6578	65.78%
P-glycoprotein inhibitior	-	0.7249	72.49%
P-glycoprotein substrate	-	0.5951	59.51%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.8320	83.20%
CYP2C9 inhibition	-	0.8340	83.40%
CYP2C19 inhibition	-	0.8108	81.08%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.7748	77.48%
CYP2C8 inhibition	-	0.6477	64.77%
CYP inhibitory promiscuity	-	0.9090	90.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Danger	0.4114	41.14%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9430	94.30%
Skin irritation	-	0.6938	69.38%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8087	80.87%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.8030	80.30%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.5108	51.08%
Estrogen receptor binding	+	0.7840	78.40%
Androgen receptor binding	+	0.6713	67.13%
Thyroid receptor binding	+	0.6240	62.40%
Glucocorticoid receptor binding	+	0.7908	79.08%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	+	0.6345	63.45%
Honey bee toxicity	-	0.8103	81.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9529	95.29%

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	97.39%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.61%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	83.17%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11337879
• LOTUS: LTS0237728
• wikiData: Q105152128