Botryosphaerin F

Details

• Internal ID: 52f6135c-2d54-41c3-b875-a8486ab707cc
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,7S,8S,9S,12S,16R)-8-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
• SMILES (Canonical): CC12CCCC3(C1C(C(C4C2=CC(=O)OC4)O)OC3=O)C
• SMILES (Isomeric): C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@H]4C2=CC(=O)OC4)O)OC3=O)C
• InChI: InChI=1S/C16H20O5/c1-15-4-3-5-16(2)13(15)12(21-14(16)19)11(18)8-7-20-10(17)6-9(8)15/h6,8,11-13,18H,3-5,7H2,1-2H3/t8-,11+,12-,13-,15-,16+/m1/s1
• InChI Key: AHMYWLVSCSDIAQ-WDQVFQSZSA-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): 72.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.5447	54.47%
Blood Brain Barrier	+	0.5589	55.89%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8672	86.72%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5770	57.70%
BSEP inhibitior	-	0.8868	88.68%
P-glycoprotein inhibitior	-	0.7659	76.59%
P-glycoprotein substrate	-	0.7902	79.02%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.8935	89.35%
CYP3A4 inhibition	-	0.8266	82.66%
CYP2C9 inhibition	-	0.8311	83.11%
CYP2C19 inhibition	-	0.9461	94.61%
CYP2D6 inhibition	-	0.9116	91.16%
CYP1A2 inhibition	-	0.7129	71.29%
CYP2C8 inhibition	-	0.8455	84.55%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5146	51.46%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9835	98.35%
Skin irritation	+	0.4936	49.36%
Skin corrosion	-	0.8796	87.96%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8693	86.93%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6606	66.06%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5447	54.47%
Acute Oral Toxicity (c)	III	0.3967	39.67%
Estrogen receptor binding	+	0.8248	82.48%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6022	60.22%
Aromatase binding	-	0.6384	63.84%
PPAR gamma	+	0.6472	64.72%
Honey bee toxicity	-	0.8858	88.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9811	98.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.64%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.26%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.11%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.89%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.25%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.38%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588465
• LOTUS: LTS0248075
• wikiData: Q104912332