oblongolide T

Details

• Internal ID: 8a095db8-63bd-4b9e-88a1-437dfaddfc86
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (2S,4aS,6aR,8S,10aS,10bR)-2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
• SMILES (Canonical): CC1CCC2C(C1)C=CC3C2(C(=O)C(OC3)(C)O)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)[C@@](OC3)(C)O)C
• InChI: InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15-,16-/m0/s1
• InChI Key: PRGXUBLCBUSLOT-VHPSDLRFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL1087553

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.7220	72.20%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9108	91.08%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6352	63.52%
BSEP inhibitior	-	0.9181	91.81%
P-glycoprotein inhibitior	-	0.8959	89.59%
P-glycoprotein substrate	-	0.7956	79.56%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8077	80.77%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.8374	83.74%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.5943	59.43%
CYP2C8 inhibition	-	0.9028	90.28%
CYP inhibitory promiscuity	-	0.9568	95.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6552	65.52%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9792	97.92%
Skin irritation	-	0.6507	65.07%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5548	55.48%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6949	69.49%
skin sensitisation	-	0.7821	78.21%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6502	65.02%
Acute Oral Toxicity (c)	IV	0.4709	47.09%
Estrogen receptor binding	-	0.5610	56.10%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7627	76.27%
Glucocorticoid receptor binding	+	0.6690	66.90%
Aromatase binding	-	0.5924	59.24%
PPAR gamma	-	0.5940	59.40%
Honey bee toxicity	-	0.8407	84.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.67%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.99%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.81%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.05%	95.56%
CHEMBL1871	P10275	Androgen Receptor	84.19%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.00%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.78%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.48%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.44%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.67%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44471975
• LOTUS: LTS0272024
• wikiData: Q77520097