(3S,8S,10S,14S)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-3,10,18-triol

Details

• Internal ID: 00f6d451-83a1-4d7e-a68e-647abb3486c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S,8S,10S,14S)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-3,10,18-triol
• InChI: InChI=1S/C20H28O4/c1-11-10-24-18-12(11)7-13-14(17(18)22)9-20(23)6-4-5-19(2,3)16(20)8-15(13)21/h7,11,15-16,21-23H,4-6,8-10H2,1-3H3/t11-,15+,16+,20+/m1/s1
• InChI Key: RPPPAUBXSHPRRY-IVVAJGKSSA-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): 69.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.6645	66.45%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7270	72.70%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.8926	89.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.4648	46.48%
P-glycoprotein inhibitior	-	0.8195	81.95%
P-glycoprotein substrate	-	0.6001	60.01%
CYP3A4 substrate	+	0.6252	62.52%
CYP2C9 substrate	-	0.5383	53.83%
CYP2D6 substrate	+	0.4167	41.67%
CYP3A4 inhibition	-	0.7483	74.83%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.7144	71.44%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	+	0.5166	51.66%
CYP2C8 inhibition	+	0.5207	52.07%
CYP inhibitory promiscuity	-	0.8197	81.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5812	58.12%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8920	89.20%
Skin irritation	-	0.7582	75.82%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5350	53.50%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8182	81.82%
Acute Oral Toxicity (c)	III	0.6766	67.66%
Estrogen receptor binding	+	0.7701	77.01%
Androgen receptor binding	+	0.5919	59.19%
Thyroid receptor binding	+	0.7812	78.12%
Glucocorticoid receptor binding	+	0.8782	87.82%
Aromatase binding	+	0.6610	66.10%
PPAR gamma	+	0.8082	80.82%
Honey bee toxicity	-	0.8541	85.41%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6268	62.68%
Fish aquatic toxicity	+	0.9758	97.58%

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	99.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.75%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.40%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.86%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.26%	96.09%
CHEMBL238	Q01959	Dopamine transporter	83.50%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.92%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.47%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.76%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163077584
• LOTUS: LTS0195307
• wikiData: Q105242881