CID 139584504

Details

• Internal ID: 6c93ead0-da29-4451-b12c-1c706f77059a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3a,7-dihydroxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-one
• InChI: InChI=1S/C15H24O4/c1-13(2)9-4-7-15(18)8-19-12(17)11(15)14(9,3)6-5-10(13)16/h9-11,16,18H,4-8H2,1-3H3
• InChI Key: AOAHAKPTWZVKAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.7458	74.58%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8041	80.41%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	-	0.6857	68.57%
P-glycoprotein inhibitior	-	0.9274	92.74%
P-glycoprotein substrate	-	0.9296	92.96%
CYP3A4 substrate	+	0.6229	62.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.8041	80.41%
CYP2C9 inhibition	-	0.8295	82.95%
CYP2C19 inhibition	-	0.8688	86.88%
CYP2D6 inhibition	-	0.9668	96.68%
CYP1A2 inhibition	-	0.8007	80.07%
CYP2C8 inhibition	-	0.9523	95.23%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	-	0.7638	76.38%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.7463	74.63%
Skin irritation	-	0.5409	54.09%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7167	71.67%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5623	56.23%
skin sensitisation	-	0.8993	89.93%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5941	59.41%
Acute Oral Toxicity (c)	III	0.4819	48.19%
Estrogen receptor binding	+	0.6101	61.01%
Androgen receptor binding	-	0.5155	51.55%
Thyroid receptor binding	+	0.5491	54.91%
Glucocorticoid receptor binding	-	0.5603	56.03%
Aromatase binding	-	0.6637	66.37%
PPAR gamma	-	0.7212	72.12%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9634	96.34%

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	91.99%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.15%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.29%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.21%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.02%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.58%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.81%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.26%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.76%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584504
• LOTUS: LTS0122801
• wikiData: Q77370524