6beta,7beta,14-Trihydroxyconfertifolin

Details

• Internal ID: 13b62afa-60f6-47a8-8797-54caecb4417b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4R,5S,5aR,6S,9aS)-4,5-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
• InChI: InChI=1S/C15H22O5/c1-14(7-16)4-3-5-15(2)8-6-20-13(19)9(8)10(17)11(18)12(14)15/h10-12,16-18H,3-7H2,1-2H3/t10-,11-,12+,14-,15-/m1/s1
• InChI Key: IZJJRGVRCNTLDE-GGUBGCTKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (4R,5S,5aR,6S,9aS)-4,5-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo(e)(2)benzofuran-3-one
• (4R,5S,5aR,6S,9aS)-4,5-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
• RefChem:105350
• CHEBI:208965
• (4R,5S,5aR,6S,9aS)-4,5-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	+	0.6482	64.82%
Blood Brain Barrier	-	0.5864	58.64%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8047	80.47%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.6567	65.67%
BSEP inhibitior	-	0.7931	79.31%
P-glycoprotein inhibitior	-	0.9112	91.12%
P-glycoprotein substrate	-	0.8643	86.43%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.7664	76.64%
CYP2C9 inhibition	-	0.8221	82.21%
CYP2C19 inhibition	-	0.8431	84.31%
CYP2D6 inhibition	-	0.9024	90.24%
CYP1A2 inhibition	-	0.7254	72.54%
CYP2C8 inhibition	-	0.9139	91.39%
CYP inhibitory promiscuity	-	0.8561	85.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4910	49.10%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8859	88.59%
Skin irritation	-	0.5349	53.49%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7299	72.99%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5477	54.77%
skin sensitisation	-	0.8939	89.39%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5664	56.64%
Acute Oral Toxicity (c)	III	0.5655	56.55%
Estrogen receptor binding	+	0.5487	54.87%
Androgen receptor binding	-	0.5061	50.61%
Thyroid receptor binding	+	0.5256	52.56%
Glucocorticoid receptor binding	+	0.6010	60.10%
Aromatase binding	+	0.5468	54.68%
PPAR gamma	+	0.6579	65.79%
Honey bee toxicity	-	0.8910	89.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.95%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.20%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.12%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.73%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.23%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683074
• LOTUS: LTS0248521
• wikiData: Q105123246