Claulansine J

Details

• Internal ID: 1492cc85-8d73-471f-9160-f635b8ae1585
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 2,7-dihydroxy-6-methoxy-9H-carbazole-3-carbaldehyde
• SMILES (Canonical): COC1=C(C=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O)O
• InChI: InChI=1S/C14H11NO4/c1-19-14-3-9-8-2-7(6-16)12(17)4-10(8)15-11(9)5-13(14)18/h2-6,15,17-18H,1H3
• InChI Key: SSKMMRPVAASZHW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.06880783 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL2036041

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.6410	64.10%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5510	55.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3254	32.54%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5826	58.26%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.8894	88.94%
CYP3A4 substrate	-	0.5475	54.75%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	+	0.5773	57.73%
CYP2C9 inhibition	-	0.5773	57.73%
CYP2C19 inhibition	+	0.6192	61.92%
CYP2D6 inhibition	-	0.6245	62.45%
CYP1A2 inhibition	+	0.8745	87.45%
CYP2C8 inhibition	-	0.6248	62.48%
CYP inhibitory promiscuity	+	0.8468	84.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4596	45.96%
Eye corrosion	-	0.9923	99.23%
Eye irritation	+	0.9064	90.64%
Skin irritation	-	0.8300	83.00%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6448	64.48%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6927	69.27%
Acute Oral Toxicity (c)	III	0.5595	55.95%
Estrogen receptor binding	+	0.7764	77.64%
Androgen receptor binding	+	0.5313	53.13%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8880	88.80%
Aromatase binding	+	0.7824	78.24%
PPAR gamma	+	0.6407	64.07%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.3781	37.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.22%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.85%	92.94%
CHEMBL2535	P11166	Glucose transporter	90.65%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.68%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.18%	94.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	86.14%	91.79%
CHEMBL3194	P02766	Transthyretin	84.95%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.75%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.65%	95.56%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 57409655
• NPASS: NPC207100