Arbumycin

Details

• Internal ID: fb738c6a-1be4-4e5f-ba1c-22209402cc2c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9S,12S,15S)-3-[(2S)-butan-2-yl]-6,15-bis[(2R)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-methyl-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)N1)C(C)CC)C(C)O)C)C(C)CC
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N1)[C@H](C)CC)[C@@H](C)O)C)[C@H](C)CC
• InChI: InChI=1S/C25H43N3O8/c1-9-12(4)17-24(33)35-19(13(5)10-2)22(31)26-15(7)21(30)28-18(16(8)29)25(34)36-20(14(6)11-3)23(32)27-17/h12-20,29H,9-11H2,1-8H3,(H,26,31)(H,27,32)(H,28,30)/t12-,13+,14+,15-,16+,17-,18-,19-,20-/m0/s1
• InChI Key: BCJJBDYIQICBFI-UOYOXBEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₃N₃O₈
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.30501534 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6284	62.84%
Caco-2	-	0.7756	77.56%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5175	51.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.9251	92.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	-	0.7142	71.42%
P-glycoprotein inhibitior	+	0.6245	62.45%
P-glycoprotein substrate	-	0.5639	56.39%
CYP3A4 substrate	-	0.5464	54.64%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.8733	87.33%
CYP2C9 inhibition	-	0.9206	92.06%
CYP2C19 inhibition	-	0.9146	91.46%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.9430	94.30%
CYP2C8 inhibition	-	0.9392	93.92%
CYP inhibitory promiscuity	-	0.9893	98.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8143	81.43%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9283	92.83%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6470	64.70%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5554	55.54%
Acute Oral Toxicity (c)	III	0.4883	48.83%
Estrogen receptor binding	+	0.6992	69.92%
Androgen receptor binding	+	0.5364	53.64%
Thyroid receptor binding	+	0.6013	60.13%
Glucocorticoid receptor binding	+	0.5862	58.62%
Aromatase binding	+	0.5586	55.86%
PPAR gamma	+	0.6952	69.52%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.6302	63.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL1949	P62937	Cyclophilin A	87.05%	98.57%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.77%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	85.51%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.42%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.72%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122378263
• LOTUS: LTS0073995
• wikiData: Q104923332