Exopisiod B

Details

• Internal ID: 8670a672-fcec-4348-9489-206edfc7c9a5
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: (7S)-7-(hydroxymethyl)-7-methyl-1H-pyrano[2,3-g]indole-3-carboxylic acid
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC3=C2NC=C3C(=O)O)CO
• SMILES (Isomeric): C[C@]1(C=CC2=C(O1)C=CC3=C2NC=C3C(=O)O)CO
• InChI: InChI=1S/C14H13NO4/c1-14(7-16)5-4-9-11(19-14)3-2-8-10(13(17)18)6-15-12(8)9/h2-6,15-16H,7H2,1H3,(H,17,18)/t14-/m0/s1
• InChI Key: RNQOSFLKODNGRK-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₄
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.08445790 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	+	0.5082	50.82%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6262	62.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.7566	75.66%
CYP3A4 substrate	-	0.5399	53.99%
CYP2C9 substrate	-	0.5805	58.05%
CYP2D6 substrate	-	0.8791	87.91%
CYP3A4 inhibition	-	0.8084	80.84%
CYP2C9 inhibition	-	0.5737	57.37%
CYP2C19 inhibition	-	0.6961	69.61%
CYP2D6 inhibition	-	0.8821	88.21%
CYP1A2 inhibition	+	0.5055	50.55%
CYP2C8 inhibition	-	0.7143	71.43%
CYP inhibitory promiscuity	+	0.7109	71.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5193	51.93%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.5534	55.34%
Skin irritation	-	0.7877	78.77%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6293	62.93%
Human Ether-a-go-go-Related Gene inhibition	-	0.8366	83.66%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5296	52.96%
skin sensitisation	-	0.7616	76.16%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6792	67.92%
Acute Oral Toxicity (c)	III	0.6784	67.84%
Estrogen receptor binding	+	0.7711	77.11%
Androgen receptor binding	+	0.5319	53.19%
Thyroid receptor binding	+	0.6849	68.49%
Glucocorticoid receptor binding	+	0.8800	88.00%
Aromatase binding	+	0.7609	76.09%
PPAR gamma	+	0.8024	80.24%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.6943	69.43%

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	96.26%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	83.37%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.99%	94.80%
CHEMBL4208	P20618	Proteasome component C5	82.45%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.09%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591305
• LOTUS: LTS0017236
• wikiData: Q105241775