Botryosphaerihydrofuran

Details

• Internal ID: 7f088a38-83dd-403a-835e-db2aa5cf2a96
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: (1R,3R,4R,9R,12R)-3,4,12-trimethyl-10,13-dioxatetracyclo[7.3.1.01,9.03,7]trideca-5,7-diene
• SMILES (Canonical): CC1COC23C1(O2)CC4(C(C=CC4=C3)C)C
• SMILES (Isomeric): C[C@@H]1CO[C@@]23[C@@]1(O2)C[C@@]4([C@@H](C=CC4=C3)C)C
• InChI: InChI=1S/C14H18O2/c1-9-4-5-11-6-14-13(16-14,8-12(9,11)3)10(2)7-15-14/h4-6,9-10H,7-8H2,1-3H3/t9-,10-,12-,13-,14-/m1/s1
• InChI Key: KQKUUJCVSOPQBP-OMRXRXQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (3R)-3beta,4abeta,5alpha-Trimethyl-3abeta,8abeta-epoxy-3,3a,4,4a,5,8a-hexahydro-2H-indeno[5,6-b]furan

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.8714	87.14%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5523	55.23%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9356	93.56%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9184	91.84%
P-glycoprotein inhibitior	-	0.9451	94.51%
P-glycoprotein substrate	-	0.7623	76.23%
CYP3A4 substrate	+	0.5105	51.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.8139	81.39%
CYP2C9 inhibition	-	0.7931	79.31%
CYP2C19 inhibition	-	0.6970	69.70%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.5963	59.63%
CYP2C8 inhibition	-	0.8244	82.44%
CYP inhibitory promiscuity	-	0.6212	62.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6058	60.58%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.6207	62.07%
Skin irritation	-	0.6955	69.55%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6089	60.89%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6661	66.61%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5211	52.11%
Acute Oral Toxicity (c)	III	0.5297	52.97%
Estrogen receptor binding	-	0.7386	73.86%
Androgen receptor binding	+	0.6054	60.54%
Thyroid receptor binding	-	0.6397	63.97%
Glucocorticoid receptor binding	-	0.6885	68.85%
Aromatase binding	-	0.6723	67.23%
PPAR gamma	-	0.7722	77.22%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9724	97.24%

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	94.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.72%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.14%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.32%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.76%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%

Plants that contains it

• Aster bellidiastrum
• Caragana halodendron
• Davallia divaricata
• Dolomiaea souliei
• Eucalyptus camaldulensis
• Garcinia mangostana
• Ligularia vellerea
• Lonicera hypoleuca
• Nicotiana sylvestris
• Serpocaulon triseriale

Cross-Links

• PubChem: 44605288
• NPASS: NPC123437
• LOTUS: LTS0051889
• wikiData: Q105144599