Botryosulfuranol C

Details

• Internal ID: 901d6ab6-0501-4293-b1fc-05d702ca4362
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1R,9S,12R,13R,14R)-13-hydroxy-18-methylspiro[2,15-dioxa-10,11-dithia-16,18-diazapentacyclo[10.5.2.01,9.03,8.012,16]nonadeca-3,5,7-triene-14,6'-cyclohex-2-ene]-1',17,19-trione
• InChI: InChI=1S/C19H16N2O6S2/c1-20-16(25)19-14(23)17(9-5-4-8-12(17)22)27-21(19)15(24)18(20)13(28-29-19)10-6-2-3-7-11(10)26-18/h2-4,6-8,13-14,23H,5,9H2,1H3/t13-,14+,17-,18-,19+/m0/s1
• InChI Key: VOUCYTUBFKLYLN-AQQQZIQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆N₂O₆S₂
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.04497858 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8489	84.89%
Caco-2	-	0.6958	69.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5827	58.27%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8598	85.98%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8187	81.87%
BSEP inhibitior	+	0.6343	63.43%
P-glycoprotein inhibitior	-	0.4452	44.52%
P-glycoprotein substrate	-	0.6511	65.11%
CYP3A4 substrate	+	0.7006	70.06%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	-	0.5522	55.22%
CYP2C9 inhibition	-	0.6116	61.16%
CYP2C19 inhibition	-	0.5924	59.24%
CYP2D6 inhibition	-	0.8499	84.99%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	-	0.5622	56.22%
CYP inhibitory promiscuity	-	0.7908	79.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4842	48.42%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.9834	98.34%
Skin irritation	-	0.7557	75.57%
Skin corrosion	-	0.9110	91.10%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4626	46.26%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5992	59.92%
skin sensitisation	-	0.8222	82.22%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4850	48.50%
Acute Oral Toxicity (c)	III	0.5746	57.46%
Estrogen receptor binding	+	0.6470	64.70%
Androgen receptor binding	+	0.7589	75.89%
Thyroid receptor binding	+	0.5349	53.49%
Glucocorticoid receptor binding	+	0.7435	74.35%
Aromatase binding	+	0.6658	66.58%
PPAR gamma	+	0.7138	71.38%
Honey bee toxicity	-	0.8251	82.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8577	85.77%

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	99.15%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.18%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.61%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.85%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.67%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.36%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.89%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.51%	93.99%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.17%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682375
• LOTUS: LTS0003324
• wikiData: Q105290438