Asperversiamide G

Details

• Internal ID: 1e28fedd-7561-4056-9661-c9940080bf7a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (3Z,8aS)-3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
• SMILES (Canonical): CC1(C=CC2=CC3=C(C=C2O1)NC(=C3C=C4C(=O)N5CCCC5C(=O)N4)C(C)(C)C=C)C
• SMILES (Isomeric): CC1(C=CC2=CC3=C(C=C2O1)NC(=C3/C=C\4/C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C
• InChI: InChI=1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12-14,20,27H,1,7-8,11H2,2-5H3,(H,28,30)/b19-13-/t20-/m0/s1
• InChI Key: AKAUPSSPCRCSAB-DTBYZMGXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₉N₃O₃
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.22089180 g/mol
• Topological Polar Surface Area (TPSA): 74.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9676	96.76%
Caco-2	-	0.7039	70.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8440	84.40%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6566	65.66%
BSEP inhibitior	+	0.9721	97.21%
P-glycoprotein inhibitior	+	0.8255	82.55%
P-glycoprotein substrate	+	0.6649	66.49%
CYP3A4 substrate	+	0.6839	68.39%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	+	0.8110	81.10%
CYP2C9 inhibition	-	0.5724	57.24%
CYP2C19 inhibition	-	0.5976	59.76%
CYP2D6 inhibition	-	0.7727	77.27%
CYP1A2 inhibition	+	0.5712	57.12%
CYP2C8 inhibition	+	0.6381	63.81%
CYP inhibitory promiscuity	+	0.7925	79.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5810	58.10%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9602	96.02%
Skin irritation	-	0.7948	79.48%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6672	66.72%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8594	85.94%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6306	63.06%
Acute Oral Toxicity (c)	III	0.5741	57.41%
Estrogen receptor binding	+	0.8555	85.55%
Androgen receptor binding	+	0.7601	76.01%
Thyroid receptor binding	+	0.7811	78.11%
Glucocorticoid receptor binding	+	0.7273	72.73%
Aromatase binding	+	0.6534	65.34%
PPAR gamma	+	0.7591	75.91%
Honey bee toxicity	-	0.8173	81.73%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9740	97.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.19%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.08%	93.40%
CHEMBL1902	P62942	FK506-binding protein 1A	97.00%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	96.85%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.45%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	95.68%	95.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.01%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.56%	89.00%
CHEMBL3524	P56524	Histone deacetylase 4	93.81%	92.97%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.70%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.45%	96.77%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.08%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.67%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.87%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.78%	99.18%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.65%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	90.12%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.96%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.57%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.51%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.44%	95.69%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.81%	90.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.60%	85.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.22%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.09%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.82%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	84.84%	95.62%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.67%	98.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.58%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.57%	93.99%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.59%	91.03%
CHEMBL255	P29275	Adenosine A2b receptor	83.24%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.21%	82.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.52%	98.99%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.10%	90.93%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.99%	94.78%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	80.82%	82.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.53%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591453
• LOTUS: LTS0020748
• wikiData: Q104913515