Hypoxyside A

Details

• Internal ID: c46d9713-829a-4f13-877a-ce73113fd4d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(2E)-2-[(1R,3aR,7aR)-1,6,6-trimethyl-2,3,3a,5,7,7a-hexahydro-1H-inden-4-ylidene]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2C1CC(CC2=C(C)COC3C(C(C(C(O3)CO)O)O)O)(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]\2[C@@H]1CC(C/C2=C(/C)\COC3C(C(C(C(O3)CO)O)O)O)(C)C
• InChI: InChI=1S/C21H36O6/c1-11-5-6-13-14(11)7-21(3,4)8-15(13)12(2)10-26-20-19(25)18(24)17(23)16(9-22)27-20/h11,13-14,16-20,22-25H,5-10H2,1-4H3/b15-12+/t11-,13-,14-,16?,17?,18?,19?,20?/m1/s1
• InChI Key: DOWQXCJYIXVERQ-PXKFDZANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₆
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.25118886 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6933	69.33%
Caco-2	-	0.7545	75.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7615	76.15%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8963	89.63%
OATP1B3 inhibitior	+	0.8128	81.28%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9086	90.86%
P-glycoprotein inhibitior	-	0.8225	82.25%
P-glycoprotein substrate	-	0.8174	81.74%
CYP3A4 substrate	+	0.6194	61.94%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9496	94.96%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	-	0.8526	85.26%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8303	83.03%
CYP2C8 inhibition	+	0.4449	44.49%
CYP inhibitory promiscuity	-	0.8632	86.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6989	69.89%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9309	93.09%
Skin irritation	-	0.6521	65.21%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.7578	75.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6449	64.49%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5069	50.69%
Acute Oral Toxicity (c)	III	0.5064	50.64%
Estrogen receptor binding	-	0.5253	52.53%
Androgen receptor binding	+	0.6441	64.41%
Thyroid receptor binding	+	0.5438	54.38%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.4830	48.30%
PPAR gamma	-	0.5314	53.14%
Honey bee toxicity	-	0.7974	79.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5750	57.50%
Fish aquatic toxicity	+	0.9522	95.22%

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	97.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.24%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.10%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.62%	85.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.06%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.89%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.46%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682862
• LOTUS: LTS0250063
• wikiData: Q104986294