Sordaricin B

Details

• Internal ID: 4a974cb9-4560-42c4-a667-6d1be555d66e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,4R,5R,8R,9S,11R)-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid
• InChI: InChI=1S/C20H28O5/c1-10(2)15-6-12-7-19(16(22)23)14-5-4-11(3)13(14)8-18(12,9-21)20(15,19)17(24)25/h6,10-14,21H,4-5,7-9H2,1-3H3,(H,22,23)(H,24,25)/t11-,12+,13-,14-,18+,19-,20-/m1/s1
• InChI Key: JDHBTAMRRVLZRQ-IKASBTCNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• (1R,2S,4R,5R,8R,9S,11R)-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid
• (1R,2S,4R,5R,8R,9S,11R)-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo(7.4.0.02,11.04,8)tridec-12-ene-1,9-dicarboxylic acid
• RefChem:184458
• CHEMBL4472771
• CHEBI:225435

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.6079	60.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7588	75.88%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	-	0.2291	22.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5671	56.71%
BSEP inhibitior	-	0.8988	89.88%
P-glycoprotein inhibitior	-	0.8459	84.59%
P-glycoprotein substrate	-	0.6538	65.38%
CYP3A4 substrate	+	0.6165	61.65%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.7981	79.81%
CYP2C9 inhibition	-	0.7290	72.90%
CYP2C19 inhibition	-	0.8889	88.89%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.8405	84.05%
CYP2C8 inhibition	-	0.7639	76.39%
CYP inhibitory promiscuity	-	0.7082	70.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6875	68.75%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9211	92.11%
Skin irritation	-	0.6718	67.18%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7234	72.34%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.4944	49.44%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6299	62.99%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.6236	62.36%
Estrogen receptor binding	+	0.6519	65.19%
Androgen receptor binding	+	0.6541	65.41%
Thyroid receptor binding	+	0.6531	65.31%
Glucocorticoid receptor binding	+	0.6976	69.76%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6212	62.12%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.76%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.29%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.16%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.28%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.63%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.32%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721233
• LOTUS: LTS0004692
• wikiData: Q105125476