9a,9b-Dihydroxy-3,7-dimethyl-5-methylidene-4,5a,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-one

Details

• Internal ID: 409ff639-3f2d-4306-a0f3-3915c94c1ebb
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 9a,9b-dihydroxy-3,7-dimethyl-5-methylidene-4,5a,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-one
• InChI: InChI=1S/C15H20O4/c1-8-4-5-14(17)11(6-8)9(2)7-12-10(3)13(16)19-15(12,14)18/h8,11,17-18H,2,4-7H2,1,3H3
• InChI Key: SGNBPMCDRLGXPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.68
• 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	+	0.9841	98.41%
Caco-2	+	0.5704	57.04%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7447	74.47%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.9282	92.82%
P-glycoprotein inhibitior	-	0.8933	89.33%
P-glycoprotein substrate	-	0.8760	87.60%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.7454	74.54%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.8099	80.99%
CYP2D6 inhibition	-	0.9174	91.74%
CYP1A2 inhibition	-	0.7046	70.46%
CYP2C8 inhibition	-	0.9056	90.56%
CYP inhibitory promiscuity	-	0.9491	94.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4933	49.33%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.6805	68.05%
Skin irritation	+	0.5814	58.14%
Skin corrosion	-	0.9018	90.18%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5364	53.64%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	-	0.8055	80.55%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5738	57.38%
Acute Oral Toxicity (c)	IV	0.3415	34.15%
Estrogen receptor binding	-	0.5838	58.38%
Androgen receptor binding	+	0.6649	66.49%
Thyroid receptor binding	+	0.5560	55.60%
Glucocorticoid receptor binding	+	0.6267	62.67%
Aromatase binding	+	0.5516	55.16%
PPAR gamma	-	0.5963	59.63%
Honey bee toxicity	-	0.8615	86.15%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9944	99.44%

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	94.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.06%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.37%	82.69%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.17%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	80.70%	97.05%

Plants that contains it

• Chloranthus henryi

Cross-Links

• PubChem: 163019112
• LOTUS: LTS0232960
• wikiData: Q105252411