Pyxidatol B

Details

• Internal ID: a0abe992-5450-4a7b-a1e1-f60b8c8f9725
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (1R,2S,2aR,4aR,6S,7aR,7bS)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,2-diol
• SMILES (Canonical): CC1(CC2C=C(C3C(C(C3(C2C1)C)O)O)CO)CO
• SMILES (Isomeric): C[C@@]1(C[C@@H]2C=C([C@H]3[C@@H]([C@@H]([C@]3([C@@H]2C1)C)O)O)CO)CO
• InChI: InChI=1S/C15H24O4/c1-14(7-17)4-8-3-9(6-16)11-12(18)13(19)15(11,2)10(8)5-14/h3,8,10-13,16-19H,4-7H2,1-2H3/t8-,10+,11-,12-,13-,14-,15-/m0/s1
• InChI Key: OVEPJAUJLREYJN-PKDMCGCWSA-N
• Popularity: 0 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: -0.50
• Atomic LogP (AlogP): 0.30
• 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	+	0.9657	96.57%
Caco-2	-	0.6009	60.09%
Blood Brain Barrier	+	0.5135	51.35%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6075	60.75%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9186	91.86%
P-glycoprotein inhibitior	-	0.9618	96.18%
P-glycoprotein substrate	-	0.6415	64.15%
CYP3A4 substrate	+	0.5515	55.15%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7438	74.38%
CYP3A4 inhibition	-	0.6985	69.85%
CYP2C9 inhibition	-	0.8042	80.42%
CYP2C19 inhibition	-	0.8245	82.45%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.7820	78.20%
CYP2C8 inhibition	-	0.8609	86.09%
CYP inhibitory promiscuity	-	0.8469	84.69%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6297	62.97%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9455	94.55%
Skin irritation	-	0.7073	70.73%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6671	66.71%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7784	77.84%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.5577	55.77%
Estrogen receptor binding	+	0.5778	57.78%
Androgen receptor binding	-	0.5702	57.02%
Thyroid receptor binding	+	0.6546	65.46%
Glucocorticoid receptor binding	+	0.6537	65.37%
Aromatase binding	-	0.5287	52.87%
PPAR gamma	-	0.7927	79.27%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9846	98.46%

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	97.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.57%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.94%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	82.52%	95.93%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.50%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	82.20%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102027219
• LOTUS: LTS0188617
• wikiData: Q77423783