Hapalonamide A

Details

• Internal ID: 27e33eda-0af0-4d50-b828-8e295b1eb9eb
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: N-[(6R,7R,8S,10aS)-6-chloro-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide
• InChI: InChI=1S/C21H23ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,10H2,2-4H3,(H,24,25)/t13-,15+,17?,19-,21-/m0/s1
• InChI Key: FXUGCACUUONQJC-UEBIASGRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₃ClN₂O₂
• Molecular Weight: 370.90 g/mol
• Exact Mass: 370.1448057 g/mol
• Topological Polar Surface Area (TPSA): 50.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• DTXSID201334600

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.5420	54.20%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8532	85.32%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8254	82.54%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7863	78.63%
P-glycoprotein inhibitior	-	0.7106	71.06%
P-glycoprotein substrate	-	0.5111	51.11%
CYP3A4 substrate	+	0.6502	65.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	+	0.7616	76.16%
CYP2C9 inhibition	+	0.5626	56.26%
CYP2C19 inhibition	+	0.7267	72.67%
CYP2D6 inhibition	-	0.8016	80.16%
CYP1A2 inhibition	+	0.5332	53.32%
CYP2C8 inhibition	+	0.5589	55.89%
CYP inhibitory promiscuity	+	0.7537	75.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6838	68.38%
Carcinogenicity (trinary)	Danger	0.4899	48.99%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.9591	95.91%
Skin irritation	-	0.7772	77.72%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4724	47.24%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7881	78.81%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.8749	87.49%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.6974	69.74%
Thyroid receptor binding	+	0.7355	73.55%
Glucocorticoid receptor binding	+	0.7704	77.04%
Aromatase binding	+	0.5945	59.45%
PPAR gamma	+	0.7379	73.79%
Honey bee toxicity	-	0.6906	69.06%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.73%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.69%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.50%	85.30%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	87.28%	81.29%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.66%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.74%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL5028	O14672	ADAM10	82.56%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.65%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.56%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584377
• LOTUS: LTS0217266
• wikiData: Q77310949