Bovistol D

Details

• Internal ID: f007322f-5cb1-4663-849f-1a2ffd689fbc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• SMILES (Canonical): CC1=C2CC(CC2=C3C(=C1CCO)CCC4(O3)C(=O)C5=C(CC(C5)(C)CO)C(=C)C46CC6)(C)C(=O)O
• SMILES (Isomeric): CC1=C2C[C@@](CC2=C3C(=C1CCO)CC[C@]4(O3)C(=O)C5=C(C[C@@](C5)(C)CO)C(=C)C46CC6)(C)C(=O)O
• InChI: InChI=1S/C30H36O6/c1-16-18(6-10-31)19-5-7-30(36-24(19)22-14-28(4,26(34)35)13-20(16)22)25(33)23-12-27(3,15-32)11-21(23)17(2)29(30)8-9-29/h31-32H,2,5-15H2,1,3-4H3,(H,34,35)/t27-,28-,30+/m1/s1
• InChI Key: XCLGFMPEENJLKA-QVKOCQLISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₆
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25118886 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	-	0.6568	65.68%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8066	80.66%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8032	80.32%
OATP1B3 inhibitior	+	0.9008	90.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6628	66.28%
BSEP inhibitior	+	0.6810	68.10%
P-glycoprotein inhibitior	-	0.5408	54.08%
P-glycoprotein substrate	-	0.5270	52.70%
CYP3A4 substrate	+	0.6598	65.98%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8017	80.17%
CYP2C19 inhibition	-	0.7983	79.83%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.6549	65.49%
CYP2C8 inhibition	+	0.6205	62.05%
CYP inhibitory promiscuity	-	0.8701	87.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6325	63.25%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.7557	75.57%
Skin irritation	-	0.6325	63.25%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4790	47.90%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.8572	85.72%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6504	65.04%
Acute Oral Toxicity (c)	III	0.5174	51.74%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.7280	72.80%
Thyroid receptor binding	+	0.5644	56.44%
Glucocorticoid receptor binding	+	0.6863	68.63%
Aromatase binding	+	0.7269	72.69%
PPAR gamma	+	0.6092	60.92%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.28%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.27%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.91%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.37%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.34%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.83%	89.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.62%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684691
• LOTUS: LTS0249340
• wikiData: Q105325224