sinulochmodin B

Details

• Internal ID: 95e2c040-506d-47c1-86e1-804f6b76ba65
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,3S,6Z,9R,13R,17R)-17-hydroxy-13-(hydroxymethyl)-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
• InChI: InChI=1S/C20H26O7/c1-11(2)12-4-5-14-17(24)15(26-18(14)25)8-19(3)9-16(23)20(10-21,27-19)7-13(22)6-12/h5,12,15,17,21,24H,1,4,6-10H2,2-3H3/b14-5-/t12-,15+,17-,19-,20-/m1/s1
• InChI Key: SJXYHEMMHYFGNO-AAIOZSMFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9660	96.60%
Caco-2	-	0.6115	61.15%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7929	79.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.8114	81.14%
BSEP inhibitior	-	0.5507	55.07%
P-glycoprotein inhibitior	-	0.7624	76.24%
P-glycoprotein substrate	-	0.6512	65.12%
CYP3A4 substrate	+	0.6363	63.63%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8935	89.35%
CYP3A4 inhibition	-	0.6545	65.45%
CYP2C9 inhibition	-	0.8641	86.41%
CYP2C19 inhibition	-	0.9126	91.26%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.8212	82.12%
CYP2C8 inhibition	-	0.7229	72.29%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4418	44.18%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9192	91.92%
Skin irritation	-	0.5307	53.07%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.6924	69.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5249	52.49%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8861	88.61%
Acute Oral Toxicity (c)	III	0.4909	49.09%
Estrogen receptor binding	+	0.6789	67.89%
Androgen receptor binding	+	0.5724	57.24%
Thyroid receptor binding	+	0.5360	53.60%
Glucocorticoid receptor binding	+	0.7539	75.39%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	-	0.5520	55.20%
Honey bee toxicity	-	0.7887	78.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.47%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.10%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.40%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.69%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.13%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.12%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778244
• LOTUS: LTS0072234
• wikiData: Q105254631