Oblongolide D

Details

• Internal ID: 86584f99-7a6b-45d7-bc01-5d02110c5b1e
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
• SMILES (Canonical): CC1(CCC2C(C1)C=CC3C2(C(=O)OC3)C)O
• SMILES (Isomeric): C[C@]1(CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)OC3)C)O
• InChI: InChI=1S/C14H20O3/c1-13(16)6-5-11-9(7-13)3-4-10-8-17-12(15)14(10,11)2/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10+,11-,13+,14-/m0/s1
• InChI Key: JCMJPNFASWCMBZ-CDCRFNPESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8027	80.27%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7539	75.39%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5799	57.99%
BSEP inhibitior	-	0.6680	66.80%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.8696	86.96%
CYP3A4 substrate	+	0.6281	62.81%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.8318	83.18%
CYP3A4 inhibition	-	0.6090	60.90%
CYP2C9 inhibition	-	0.9245	92.45%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.8830	88.30%
CYP2C8 inhibition	-	0.8753	87.53%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9763	97.63%
Skin irritation	-	0.5781	57.81%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8459	84.59%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6190	61.90%
skin sensitisation	-	0.8062	80.62%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6548	65.48%
Acute Oral Toxicity (c)	IV	0.5265	52.65%
Estrogen receptor binding	+	0.6852	68.52%
Androgen receptor binding	-	0.6679	66.79%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	-	0.5903	59.03%
Aromatase binding	-	0.7511	75.11%
PPAR gamma	-	0.6680	66.80%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9795	97.95%

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	92.67%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.03%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.52%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.81%	97.25%
CHEMBL1871	P10275	Androgen Receptor	88.66%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.00%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.43%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11608364
• LOTUS: LTS0137681
• wikiData: Q75064878