Boydine C

Details

• Internal ID: 0792b546-e2e7-4fdb-9e0c-b029f1bf1e68
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] (2R,3S,4S)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
• InChI: InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/t17-,18-,21+,22+,23+,24+,26+,30-,31-/m1/s1
• InChI Key: ZNNFEUYWUHMNHD-VYKKJUJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈N₂O₈S₂
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.20695852 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6694	66.94%
Caco-2	-	0.8151	81.51%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4252	42.52%
OATP2B1 inhibitior	-	0.5641	56.41%
OATP1B1 inhibitior	+	0.8482	84.82%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9368	93.68%
P-glycoprotein inhibitior	+	0.8035	80.35%
P-glycoprotein substrate	+	0.6443	64.43%
CYP3A4 substrate	+	0.6795	67.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.8505	85.05%
CYP2C9 inhibition	-	0.7176	71.76%
CYP2C19 inhibition	-	0.7100	71.00%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	-	0.7425	74.25%
CYP2C8 inhibition	+	0.5593	55.93%
CYP inhibitory promiscuity	-	0.6367	63.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4758	47.58%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9376	93.76%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4609	46.09%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5314	53.14%
Acute Oral Toxicity (c)	III	0.5127	51.27%
Estrogen receptor binding	+	0.8089	80.89%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.6206	62.06%
Glucocorticoid receptor binding	+	0.7893	78.93%
Aromatase binding	+	0.6363	63.63%
PPAR gamma	+	0.7466	74.66%
Honey bee toxicity	-	0.6777	67.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9161	91.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.52%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.46%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.44%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.61%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587580
• LOTUS: LTS0105759
• wikiData: Q77569677