Obscurolide-B3

Details

• Internal ID: a06005ca-da10-4799-acb7-050ab4b7d9a5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: 5-[(E)-1-hydroxybut-2-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one
• SMILES (Canonical): CC=CC(C1C(CC(=O)O1)NC2=CC=C(C=C2)CO)O
• SMILES (Isomeric): C/C=C/C(C1C(CC(=O)O1)NC2=CC=C(C=C2)CO)O
• InChI: InChI=1S/C15H19NO4/c1-2-3-13(18)15-12(8-14(19)20-15)16-11-6-4-10(9-17)5-7-11/h2-7,12-13,15-18H,8-9H2,1H3/b3-2+
• InChI Key: DXPRTZIWGMLIGM-NSCUHMNNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₄
• Molecular Weight: 277.31 g/mol
• Exact Mass: 277.13140809 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7361	73.61%
Caco-2	-	0.5690	56.90%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4909	49.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8605	86.05%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8648	86.48%
P-glycoprotein inhibitior	-	0.8711	87.11%
P-glycoprotein substrate	-	0.7711	77.11%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	0.6331	63.31%
CYP2D6 substrate	-	0.7718	77.18%
CYP3A4 inhibition	-	0.9624	96.24%
CYP2C9 inhibition	-	0.8202	82.02%
CYP2C19 inhibition	-	0.7941	79.41%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	-	0.8647	86.47%
CYP2C8 inhibition	-	0.8371	83.71%
CYP inhibitory promiscuity	-	0.7203	72.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9007	90.07%
Carcinogenicity (trinary)	Non-required	0.6948	69.48%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9906	99.06%
Skin irritation	-	0.7684	76.84%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5571	55.71%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8407	84.07%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6423	64.23%
Acute Oral Toxicity (c)	III	0.6238	62.38%
Estrogen receptor binding	-	0.6210	62.10%
Androgen receptor binding	-	0.6299	62.99%
Thyroid receptor binding	-	0.6401	64.01%
Glucocorticoid receptor binding	-	0.6019	60.19%
Aromatase binding	-	0.5481	54.81%
PPAR gamma	-	0.5795	57.95%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6653	66.53%
Fish aquatic toxicity	-	0.6039	60.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.85%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.77%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.61%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.01%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.60%	92.88%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.24%	89.34%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.60%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.74%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.53%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101656828
• LOTUS: LTS0190424
• wikiData: Q77483261