Clausine Q

Details

• Internal ID: 4eaf4890-f006-4a26-be77-949399f4b464
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 7-hydroxy-1-methoxy-9H-carbazole-3-carbaldehyde
• SMILES (Canonical): COC1=CC(=CC2=C1NC3=C2C=CC(=C3)O)C=O
• SMILES (Isomeric): COC1=CC(=CC2=C1NC3=C2C=CC(=C3)O)C=O
• InChI: InChI=1S/C14H11NO3/c1-18-13-5-8(7-16)4-11-10-3-2-9(17)6-12(10)15-14(11)13/h2-7,15,17H,1H3
• InChI Key: XFUKQXWOHFZSSM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₃
• Molecular Weight: 241.24 g/mol
• Exact Mass: 241.07389321 g/mol
• Topological Polar Surface Area (TPSA): 62.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 250259-36-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5801	58.01%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6667	66.67%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8037	80.37%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5059	50.59%
P-glycoprotein inhibitior	-	0.8946	89.46%
P-glycoprotein substrate	-	0.7257	72.57%
CYP3A4 substrate	+	0.5138	51.38%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7687	76.87%
CYP3A4 inhibition	+	0.5116	51.16%
CYP2C9 inhibition	+	0.5795	57.95%
CYP2C19 inhibition	-	0.6167	61.67%
CYP2D6 inhibition	-	0.9124	91.24%
CYP1A2 inhibition	+	0.8156	81.56%
CYP2C8 inhibition	+	0.6934	69.34%
CYP inhibitory promiscuity	+	0.7412	74.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9133	91.33%
Carcinogenicity (trinary)	Non-required	0.5026	50.26%
Eye corrosion	-	0.9940	99.40%
Eye irritation	+	0.8059	80.59%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5992	59.92%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7700	77.00%
skin sensitisation	-	0.9336	93.36%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6830	68.30%
Acute Oral Toxicity (c)	III	0.7117	71.17%
Estrogen receptor binding	+	0.9406	94.06%
Androgen receptor binding	+	0.7245	72.45%
Thyroid receptor binding	+	0.5180	51.80%
Glucocorticoid receptor binding	+	0.8784	87.84%
Aromatase binding	+	0.8065	80.65%
PPAR gamma	-	0.5372	53.72%
Honey bee toxicity	-	0.8898	88.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.6241	62.41%

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	98.20%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.64%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.16%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.52%	98.11%
CHEMBL2535	P11166	Glucose transporter	89.54%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.41%	91.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.29%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.16%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.84%	86.33%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	86.24%	93.24%
CHEMBL3194	P02766	Transthyretin	86.18%	90.71%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.19%	90.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.55%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.24%	89.00%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 15550282
• NPASS: NPC193993
• LOTUS: LTS0049213
• wikiData: Q105327306