Oblongolide V

Details

• Internal ID: d9f7b58e-023c-446d-98f4-cc1bb400c6d9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (2S,4aS,6aR,7R,8S,10aS,10bR)-2,7-dihydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
• InChI: InChI=1S/C16H24O4/c1-9-4-7-12-11(13(9)17)6-5-10-8-20-16(3,19)14(18)15(10,12)2/h5-6,9-13,17,19H,4,7-8H2,1-3H3/t9-,10+,11+,12-,13+,15-,16-/m0/s1
• InChI Key: ZVEYAIMRDBXWPO-DDTYTHBRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9353	93.53%
Caco-2	+	0.5625	56.25%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7649	76.49%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7352	73.52%
BSEP inhibitior	-	0.8881	88.81%
P-glycoprotein inhibitior	-	0.9159	91.59%
P-glycoprotein substrate	-	0.7764	77.64%
CYP3A4 substrate	+	0.6301	63.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	-	0.8411	84.11%
CYP2C9 inhibition	-	0.8889	88.89%
CYP2C19 inhibition	-	0.8979	89.79%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.5191	51.91%
CYP2C8 inhibition	-	0.8774	87.74%
CYP inhibitory promiscuity	-	0.9284	92.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9910	99.10%
Skin irritation	-	0.5903	59.03%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6240	62.40%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5982	59.82%
skin sensitisation	-	0.8323	83.23%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5151	51.51%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	-	0.5079	50.79%
Androgen receptor binding	+	0.5662	56.62%
Thyroid receptor binding	+	0.7299	72.99%
Glucocorticoid receptor binding	+	0.7669	76.69%
Aromatase binding	-	0.6016	60.16%
PPAR gamma	-	0.6344	63.44%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9632	96.32%

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	96.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.77%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.69%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.61%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.65%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.75%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.87%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44471977
• LOTUS: LTS0226400
• wikiData: Q77501988