Botryosphaerin G

Details

• Internal ID: 5da30cb7-0147-4b7b-80c1-d30bca3bcedd
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione
• SMILES (Canonical): CC12CCCC3(C1C(C4C5(C2CC(=O)OC5)O4)OC3=O)C
• SMILES (Isomeric): C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5([C@@H]2CC(=O)OC5)O4)OC3=O)C
• InChI: InChI=1S/C16H20O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,14-,15+,16+/m1/s1
• InChI Key: HRFQLQHRQHOYSK-CWMDQABVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9629	96.29%
Caco-2	+	0.7507	75.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7504	75.04%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9839	98.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8560	85.60%
P-glycoprotein inhibitior	-	0.6868	68.68%
P-glycoprotein substrate	-	0.7004	70.04%
CYP3A4 substrate	+	0.5848	58.48%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.8370	83.70%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.8878	88.78%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.7552	75.52%
CYP2C8 inhibition	-	0.7981	79.81%
CYP inhibitory promiscuity	-	0.9666	96.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6484	64.84%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9417	94.17%
Skin irritation	-	0.6822	68.22%
Skin corrosion	-	0.8371	83.71%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7690	76.90%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	-	0.8732	87.32%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.8117	81.17%
Acute Oral Toxicity (c)	III	0.4680	46.80%
Estrogen receptor binding	+	0.8203	82.03%
Androgen receptor binding	+	0.5760	57.60%
Thyroid receptor binding	-	0.4923	49.23%
Glucocorticoid receptor binding	+	0.5473	54.73%
Aromatase binding	-	0.6344	63.44%
PPAR gamma	+	0.6113	61.13%
Honey bee toxicity	-	0.6982	69.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9603	96.03%

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	90.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.19%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.79%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.59%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.35%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.47%	93.04%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	80.67%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.29%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586074
• LOTUS: LTS0115627
• wikiData: Q77498229