9-Hydroxy-4,8,13,13,15-pentamethyl-12-oxapentacyclo[7.7.0.01,5.02,14.011,15]hexadecane-10,16-dione

Details

• Internal ID: 03c75d96-d549-40d9-b544-4aea90ed18db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Elisapterane, elisabane, cumbiane or colombiane diterpenoids
• IUPAC Name: 9-hydroxy-4,8,13,13,15-pentamethyl-12-oxapentacyclo[7.7.0.01,5.02,14.011,15]hexadecane-10,16-dione
• InChI: InChI=1S/C20H28O4/c1-9-8-12-13-17(3,4)24-15-14(21)20(23)10(2)6-7-11(9)19(12,20)16(22)18(13,15)5/h9-13,15,23H,6-8H2,1-5H3
• InChI Key: KNXYXOHODLWHAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.6060	60.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.9019	90.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.7349	73.49%
P-glycoprotein substrate	-	0.7487	74.87%
CYP3A4 substrate	+	0.6501	65.01%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.7884	78.84%
CYP3A4 inhibition	-	0.7547	75.47%
CYP2C9 inhibition	-	0.6903	69.03%
CYP2C19 inhibition	-	0.7091	70.91%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.6171	61.71%
CYP2C8 inhibition	-	0.8185	81.85%
CYP inhibitory promiscuity	-	0.9467	94.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6334	63.34%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.5779	57.79%
Skin corrosion	-	0.8632	86.32%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7294	72.94%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5926	59.26%
skin sensitisation	-	0.8028	80.28%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4890	48.90%
Acute Oral Toxicity (c)	III	0.4669	46.69%
Estrogen receptor binding	+	0.8381	83.81%
Androgen receptor binding	+	0.7256	72.56%
Thyroid receptor binding	+	0.7056	70.56%
Glucocorticoid receptor binding	+	0.5739	57.39%
Aromatase binding	-	0.5717	57.17%
PPAR gamma	-	0.6526	65.26%
Honey bee toxicity	-	0.8672	86.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9886	98.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.27%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.64%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.99%	93.04%
CHEMBL1871	P10275	Androgen Receptor	80.39%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837525
• LOTUS: LTS0138103
• wikiData: Q105143665