5-(Hydroxymethyl)-12,16,16-trimethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one

Details

• Internal ID: 63dc806c-b10a-4637-81c9-0886b0c1ed45
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5-(hydroxymethyl)-12,16,16-trimethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one
• InChI: InChI=1S/C20H26O5/c1-17(2)6-4-7-18(3)11(17)5-8-19-13(18)15-20(24-15)12(14(19)23-19)10(9-21)16(22)25-20/h11,13-15,21H,4-9H2,1-3H3
• InChI Key: ORPHDWFMIUUKJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.6587	65.87%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7706	77.06%
OATP2B1 inhibitior	-	0.8664	86.64%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.4854	48.54%
P-glycoprotein inhibitior	-	0.5716	57.16%
P-glycoprotein substrate	-	0.8426	84.26%
CYP3A4 substrate	+	0.6461	64.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.8314	83.14%
CYP2C9 inhibition	-	0.7685	76.85%
CYP2C19 inhibition	-	0.8962	89.62%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.7855	78.55%
CYP2C8 inhibition	-	0.6040	60.40%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4531	45.31%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9232	92.32%
Skin irritation	-	0.5451	54.51%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.7524	75.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4038	40.38%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.7205	72.05%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6636	66.36%
Acute Oral Toxicity (c)	III	0.5846	58.46%
Estrogen receptor binding	+	0.7208	72.08%
Androgen receptor binding	+	0.6740	67.40%
Thyroid receptor binding	+	0.7999	79.99%
Glucocorticoid receptor binding	+	0.8322	83.22%
Aromatase binding	+	0.7211	72.11%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.8397	83.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9826	98.26%

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	96.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.75%	82.69%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.11%	93.04%
CHEMBL3524	P56524	Histone deacetylase 4	84.55%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.78%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.36%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.51%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.48%	92.62%

Plants that contains it

• Euphorbia fischeriana

Cross-Links

• PubChem: 5159459
• LOTUS: LTS0059883
• wikiData: Q105198138