5-Hydroxydichomitol

Details

• Internal ID: 192076ca-22bf-49fb-96b4-67a2a3b22636
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (2S,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol
• InChI: InChI=1S/C15H24O4/c1-14(7-17)3-8-10(4-14)15(2)5-11(18)12(15)9(6-16)13(8)19/h8,10-11,13,16-19H,3-7H2,1-2H3/t8-,10+,11+,13+,14+,15-/m1/s1
• InChI Key: ULCATMXMMKPGTF-ZRAAZYCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	-	0.5261	52.61%
Blood Brain Barrier	+	0.6824	68.24%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4836	48.36%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8247	82.47%
BSEP inhibitior	-	0.8412	84.12%
P-glycoprotein inhibitior	-	0.9446	94.46%
P-glycoprotein substrate	-	0.7542	75.42%
CYP3A4 substrate	+	0.5305	53.05%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8903	89.03%
CYP2C9 inhibition	-	0.8871	88.71%
CYP2C19 inhibition	-	0.8518	85.18%
CYP2D6 inhibition	-	0.9151	91.51%
CYP1A2 inhibition	-	0.8598	85.98%
CYP2C8 inhibition	-	0.7780	77.80%
CYP inhibitory promiscuity	-	0.8807	88.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8137	81.37%
Skin irritation	-	0.6765	67.65%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.5932	59.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.5836	58.36%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8395	83.95%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6050	60.50%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	+	0.5699	56.99%
Androgen receptor binding	-	0.5707	57.07%
Thyroid receptor binding	+	0.6206	62.06%
Glucocorticoid receptor binding	+	0.5846	58.46%
Aromatase binding	-	0.6008	60.08%
PPAR gamma	-	0.7635	76.35%
Honey bee toxicity	-	0.7650	76.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9496	94.96%

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	96.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.64%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.78%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.63%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53360335
• LOTUS: LTS0226381
• wikiData: Q77280286