Chaetominin B

Details

• Internal ID: e5b4a360-3ed1-444a-994e-24dc02e98822
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol
• InChI: InChI=1S/C13H22O4/c1-2-3-4-5-10(8-14)13(16)12-7-6-11(9-15)17-12/h3-5,11-16H,2,6-9H2,1H3/t11-,12+,13-/m1/s1
• InChI Key: KFBPVJSAIYMEDN-FRRDWIJNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₄
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8018	80.18%
Caco-2	-	0.5602	56.02%
Blood Brain Barrier	+	0.6121	61.21%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6267	62.67%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6637	66.37%
BSEP inhibitior	-	0.9087	90.87%
P-glycoprotein inhibitior	-	0.9597	95.97%
P-glycoprotein substrate	-	0.8022	80.22%
CYP3A4 substrate	-	0.5228	52.28%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.7665	76.65%
CYP3A4 inhibition	-	0.9585	95.85%
CYP2C9 inhibition	-	0.7987	79.87%
CYP2C19 inhibition	-	0.7670	76.70%
CYP2D6 inhibition	-	0.8977	89.77%
CYP1A2 inhibition	-	0.7776	77.76%
CYP2C8 inhibition	-	0.8714	87.14%
CYP inhibitory promiscuity	-	0.6014	60.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5408	54.08%
Eye corrosion	-	0.9556	95.56%
Eye irritation	-	0.9711	97.11%
Skin irritation	-	0.6984	69.84%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.5585	55.85%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5919	59.19%
skin sensitisation	-	0.8518	85.18%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.6184	61.84%
Estrogen receptor binding	-	0.7496	74.96%
Androgen receptor binding	-	0.7676	76.76%
Thyroid receptor binding	-	0.5523	55.23%
Glucocorticoid receptor binding	-	0.5343	53.43%
Aromatase binding	-	0.8314	83.14%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.6153	61.53%

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	94.55%	96.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	93.13%	97.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.67%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.64%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	86.55%	95.93%
CHEMBL2581	P07339	Cathepsin D	86.41%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.58%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.12%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	82.21%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.81%	92.88%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.56%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.39%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.73%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.43%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.10%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682830
• LOTUS: LTS0028079
• wikiData: Q105140301