Pyxidatol A

Details

• Internal ID: 182196e5-5ac2-40b2-ad0a-91b3f5f6cff2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2R,2aS,3S,4R,4aS,7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,2,2a,3,4-pentol
• SMILES (Canonical): CC1(CC2C(C1)C3(C(C(C3(C(C2O)(CO)O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12[C@@H]3CC(C[C@@H]3[C@H]([C@]([C@]1([C@@H]([C@@H]2O)O)O)(CO)O)O)(C)C
• InChI: InChI=1S/C15H26O6/c1-12(2)4-7-8(5-12)13(3)10(18)11(19)15(13,21)14(20,6-16)9(7)17/h7-11,16-21H,4-6H2,1-3H3/t7-,8+,9+,10-,11+,13+,14-,15+/m0/s1
• InChI Key: SDFCNZLZFKFVJW-JUDGINDNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₆
• Molecular Weight: 302.36 g/mol
• Exact Mass: 302.17293854 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.39
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

• (1R,2R,2aS,3S,4R,4aS,7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,2,2a,3,4-pentol
• (1R,2R,2aS,3S,4R,4aS,7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta(e)indene-1,2,2a,3,4-pentol
• RefChem:177988
• CHEBI:222020

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9406	94.06%
Caco-2	-	0.7626	76.26%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5423	54.23%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8567	85.67%
BSEP inhibitior	-	0.8468	84.68%
P-glycoprotein inhibitior	-	0.9130	91.30%
P-glycoprotein substrate	-	0.8526	85.26%
CYP3A4 substrate	-	0.5262	52.62%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7575	75.75%
CYP3A4 inhibition	-	0.8399	83.99%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.8680	86.80%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.7791	77.91%
CYP2C8 inhibition	-	0.9317	93.17%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6820	68.20%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9449	94.49%
Skin irritation	-	0.6715	67.15%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6445	64.45%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6324	63.24%
skin sensitisation	-	0.8088	80.88%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6838	68.38%
Acute Oral Toxicity (c)	III	0.5968	59.68%
Estrogen receptor binding	+	0.5451	54.51%
Androgen receptor binding	+	0.6568	65.68%
Thyroid receptor binding	+	0.5619	56.19%
Glucocorticoid receptor binding	-	0.4889	48.89%
Aromatase binding	+	0.5979	59.79%
PPAR gamma	-	0.7026	70.26%
Honey bee toxicity	-	0.9025	90.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8825	88.25%

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	96.39%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.96%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.53%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.05%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.43%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102027218
• LOTUS: LTS0155631
• wikiData: Q77570830