21,22-Dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone

Details

• Internal ID: 3f75cb8d-35a9-4db7-9fb6-f2da39a16457
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: 21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone
• SMILES (Canonical): CC1C2C(C3(C4C(CCC56CC78C(CC9C5(O9)C(=O)C4(O2)O6)C(OC7CC(=O)O8)(C)CO)(C(=O)C3(C)O)C)O)OC1=O
• SMILES (Isomeric): CC1C2C(C3(C4C(CCC56CC78C(CC9C5(O9)C(=O)C4(O2)O6)C(OC7CC(=O)O8)(C)CO)(C(=O)C3(C)O)C)O)OC1=O
• InChI: InChI=1S/C29H34O13/c1-11-16-17(37-18(11)32)27(36)19-22(2,20(33)24(27,4)35)5-6-25-9-26-12(23(3,10-30)38-13(26)8-15(31)40-26)7-14-28(25,39-14)21(34)29(19,41-16)42-25/h11-14,16-17,19,30,35-36H,5-10H2,1-4H3
• InChI Key: OUQYRJUFEBJOFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₃
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.19994113 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.15
• H-Bond Acceptor: 13
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6763	67.63%
Caco-2	-	0.8122	81.22%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7626	76.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8473	84.73%
P-glycoprotein inhibitior	+	0.6654	66.54%
P-glycoprotein substrate	+	0.6464	64.64%
CYP3A4 substrate	+	0.7052	70.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.8288	82.88%
CYP2C9 inhibition	-	0.8621	86.21%
CYP2C19 inhibition	-	0.8801	88.01%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.7823	78.23%
CYP2C8 inhibition	+	0.6388	63.88%
CYP inhibitory promiscuity	-	0.9836	98.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.6279	62.79%
Skin corrosion	-	0.9089	90.89%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5748	57.48%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5385	53.85%
Acute Oral Toxicity (c)	III	0.3777	37.77%
Estrogen receptor binding	+	0.7320	73.20%
Androgen receptor binding	+	0.7774	77.74%
Thyroid receptor binding	+	0.5151	51.51%
Glucocorticoid receptor binding	+	0.6906	69.06%
Aromatase binding	+	0.7501	75.01%
PPAR gamma	+	0.6846	68.46%
Honey bee toxicity	-	0.6764	67.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8701	87.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.24%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.99%	97.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.40%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	85.79%	98.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.43%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.34%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.10%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.68%	91.24%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.44%	91.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.18%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.40%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.25%	97.14%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.40%	95.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.38%	94.80%

Plants that contains it

• Schisandra propinqua

Cross-Links

• PubChem: 75254200
• LOTUS: LTS0215242
• wikiData: Q105200362