Bovistol

Details

• Internal ID: 179c2572-5b32-48e3-95bf-43fce7e9bafc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• SMILES (Canonical): CC1=C2CC(CC2=C3C(=C1CCO)CCC4(O3)C(=O)C5(CC(CC5=C(C46CC6)C)(C)CO)O)(C)CO
• SMILES (Isomeric): CC1=C2C[C@@](CC2=C3C(=C1CCO)CC[C@]4(O3)C(=O)[C@]5(C[C@](CC5=C(C46CC6)C)(C)CO)O)(C)CO
• InChI: InChI=1S/C30H40O6/c1-17-19(6-10-31)20-5-7-30(36-24(20)22-12-26(3,15-32)11-21(17)22)25(34)29(35)14-27(4,16-33)13-23(29)18(2)28(30)8-9-28/h31-33,35H,5-16H2,1-4H3/t26-,27-,29-,30+/m1/s1
• InChI Key: NMEHSFIENJDJIR-OQGMSKNBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₆
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.28248899 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.5571	55.71%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7937	79.37%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.8339	83.39%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6443	64.43%
BSEP inhibitior	+	0.8143	81.43%
P-glycoprotein inhibitior	-	0.5713	57.13%
P-glycoprotein substrate	-	0.6277	62.77%
CYP3A4 substrate	+	0.6734	67.34%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.6686	66.86%
CYP3A4 inhibition	-	0.7390	73.90%
CYP2C9 inhibition	-	0.7941	79.41%
CYP2C19 inhibition	-	0.7311	73.11%
CYP2D6 inhibition	-	0.9015	90.15%
CYP1A2 inhibition	-	0.5288	52.88%
CYP2C8 inhibition	+	0.4471	44.71%
CYP inhibitory promiscuity	-	0.8233	82.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6104	61.04%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.6914	69.14%
Skin irritation	-	0.6241	62.41%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4474	44.74%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8749	87.49%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7820	78.20%
Acute Oral Toxicity (c)	III	0.4460	44.60%
Estrogen receptor binding	+	0.8151	81.51%
Androgen receptor binding	+	0.7865	78.65%
Thyroid receptor binding	+	0.5395	53.95%
Glucocorticoid receptor binding	+	0.6935	69.35%
Aromatase binding	+	0.7800	78.00%
PPAR gamma	+	0.6578	65.78%
Honey bee toxicity	-	0.8258	82.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9757	97.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.94%	97.25%
CHEMBL1871	P10275	Androgen Receptor	89.46%	96.43%
CHEMBL5555	O00767	Acyl-CoA desaturase	89.09%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.81%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	86.59%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.58%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.95%	93.99%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.87%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.91%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.80%	96.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.21%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.96%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10435941
• LOTUS: LTS0150743
• wikiData: Q77383057