3-Hydroxytrichothecene

Details

• Internal ID: 67930798-8b03-410f-9a51-c5c281e7a830
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: (1R,2R,10R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
• SMILES (Canonical): CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)O)C)C
• SMILES (Isomeric): CC1=CC2[C@](CC1)([C@]3(C[C@H](C(C34CO4)O2)O)C)C
• InChI: InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11?,12?,13+,14-,15?/m1/s1
• InChI Key: ICJDGHMOMSQSLB-WATQRLBISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 3-hydroxytrichothecene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.7379	73.79%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5026	50.26%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.9734	97.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7642	76.42%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.7774	77.74%
CYP3A4 substrate	+	0.5967	59.67%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7283	72.83%
CYP3A4 inhibition	-	0.9191	91.91%
CYP2C9 inhibition	-	0.7997	79.97%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.7023	70.23%
CYP2C8 inhibition	-	0.7420	74.20%
CYP inhibitory promiscuity	-	0.9379	93.79%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9683	96.83%
Skin irritation	-	0.5685	56.85%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7577	75.77%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.7868	78.68%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6372	63.72%
Acute Oral Toxicity (c)	III	0.3937	39.37%
Estrogen receptor binding	-	0.5748	57.48%
Androgen receptor binding	+	0.6651	66.51%
Thyroid receptor binding	+	0.5486	54.86%
Glucocorticoid receptor binding	-	0.5278	52.78%
Aromatase binding	-	0.5781	57.81%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8488	84.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8765	87.65%

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	97.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.63%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.25%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.03%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.49%	95.38%
CHEMBL1951	P21397	Monoamine oxidase A	80.52%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102515387
• LOTUS: LTS0021570
• wikiData: Q104254286