Beauvenniatin C

Details

• Internal ID: cc1b28fa-4216-4e4e-90ff-73d75be35107
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3-[(4-hydroxyphenyl)methyl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C37H57N3O10/c1-19(2)27-36(46)49-29(21(5)6)32(42)38(11)26(18-24-14-16-25(41)17-15-24)35(45)48-30(22(7)8)33(43)39(12)28(20(3)4)37(47)50-31(23(9)10)34(44)40(27)13/h14-17,19-23,26-31,41H,18H2,1-13H3/t26-,27-,28-,29+,30+,31+/m0/s1
• InChI Key: MOHJMEJNJVKXED-JYMVZIKVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₇N₃O₁₀
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.40439502 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6576	65.76%
Caco-2	-	0.7562	75.62%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5798	57.98%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8167	81.67%
P-glycoprotein inhibitior	+	0.8070	80.70%
P-glycoprotein substrate	+	0.5192	51.92%
CYP3A4 substrate	+	0.5394	53.94%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8270	82.70%
CYP3A4 inhibition	-	0.8847	88.47%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9097	90.97%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.9230	92.30%
CYP2C8 inhibition	-	0.8770	87.70%
CYP inhibitory promiscuity	-	0.9792	97.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8007	80.07%
Carcinogenicity (trinary)	Non-required	0.6703	67.03%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9279	92.79%
Skin irritation	-	0.7695	76.95%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6314	63.14%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7587	75.87%
Nephrotoxicity	-	0.7522	75.22%
Acute Oral Toxicity (c)	III	0.7115	71.15%
Estrogen receptor binding	+	0.7069	70.69%
Androgen receptor binding	+	0.6522	65.22%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	+	0.7135	71.35%
Aromatase binding	+	0.5378	53.78%
PPAR gamma	+	0.6796	67.96%
Honey bee toxicity	-	0.8954	89.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3934	39.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.18%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.67%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.79%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.14%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.12%	93.10%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.03%	91.76%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.38%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL4072	P07858	Cathepsin B	81.10%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54768790
• LOTUS: LTS0245860
• wikiData: Q77559586