Sporol

Details

• Internal ID: 70ca6ce6-23db-4f60-83d0-fc7fe327bf1b
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1R,2R,5R,6R,8R,10S)-2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.15,8.01,8.02,6]pentadecan-6-yl]methanol
• InChI: InChI=1S/C15H22O4/c1-11-5-6-13(9-17-11)12(2)4-3-10-14(12,8-16)19-15(13,7-11)18-10/h10,16H,3-9H2,1-2H3/t10-,11+,12-,13+,14-,15-/m1/s1
• InChI Key: JZBQVIVQWFTPFM-ARSDKDGVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 94D5FO7TZX
• UNII-94D5FO7TZX
• 124699-58-7
• Trichothecan-13-ol, 9,15:11,12-diepoxy-, (9alpha,11beta,12R)-
• Q27271671
• TRICHOTHECAN-13-OL, 9,15:11,12-DIEPOXY-, (9.ALPHA.,11.BETA.,12R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8042	80.42%
Caco-2	+	0.7770	77.70%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5812	58.12%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6449	64.49%
P-glycoprotein inhibitior	-	0.9263	92.63%
P-glycoprotein substrate	-	0.7984	79.84%
CYP3A4 substrate	+	0.5814	58.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7793	77.93%
CYP3A4 inhibition	-	0.9168	91.68%
CYP2C9 inhibition	-	0.8766	87.66%
CYP2C19 inhibition	-	0.8318	83.18%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.8640	86.40%
CYP2C8 inhibition	-	0.6806	68.06%
CYP inhibitory promiscuity	-	0.8896	88.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5887	58.87%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.7254	72.54%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6828	68.28%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5738	57.38%
skin sensitisation	-	0.9183	91.83%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.8202	82.02%
Acute Oral Toxicity (c)	III	0.4695	46.95%
Estrogen receptor binding	-	0.6774	67.74%
Androgen receptor binding	+	0.6979	69.79%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5665	56.65%
Aromatase binding	+	0.5199	51.99%
PPAR gamma	-	0.6268	62.68%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8175	81.75%

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	95.61%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.98%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.08%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.24%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.52%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.81%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.40%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	83.00%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	81.93%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.90%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.95%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.52%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 119025672
• LOTUS: LTS0250965
• wikiData: Q27271671