(1R,2S,3S,4R,7S,10S,11R,13R)-3,11-dihydroxy-10-methyl-4-(2-methylprop-1-enyl)-14-oxatetracyclo[8.4.1.01,13.02,7]pentadec-5-ene-6-carbaldehyde

Details

• Internal ID: c1c2aaf3-0444-473d-86c6-e8d87250d26a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1R,2S,3S,4R,7S,10S,11R,13R)-3,11-dihydroxy-10-methyl-4-(2-methylprop-1-enyl)-14-oxatetracyclo[8.4.1.01,13.02,7]pentadec-5-ene-6-carbaldehyde
• InChI: InChI=1S/C20H28O4/c1-11(2)6-12-7-13(9-21)14-4-5-19(3)10-20(17(14)18(12)23)16(24-20)8-15(19)22/h6-7,9,12,14-18,22-23H,4-5,8,10H2,1-3H3/t12-,14-,15-,16-,17+,18+,19+,20+/m1/s1
• InChI Key: GFEUOMWJSRIDTL-HMZNJHAASA-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): 70.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.6213	62.13%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6884	68.84%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8400	84.00%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	-	0.7236	72.36%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.6433	64.33%
CYP3A4 substrate	+	0.6500	65.00%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8343	83.43%
CYP3A4 inhibition	-	0.6694	66.94%
CYP2C9 inhibition	-	0.7752	77.52%
CYP2C19 inhibition	-	0.7378	73.78%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.7002	70.02%
CYP2C8 inhibition	+	0.4789	47.89%
CYP inhibitory promiscuity	-	0.8821	88.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6122	61.22%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9857	98.57%
Skin irritation	-	0.5595	55.95%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5651	56.51%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6512	65.12%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.3530	35.30%
Estrogen receptor binding	+	0.8175	81.75%
Androgen receptor binding	+	0.6574	65.74%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7003	70.03%
Aromatase binding	+	0.5633	56.33%
PPAR gamma	+	0.6327	63.27%
Honey bee toxicity	-	0.7114	71.14%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	94.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.76%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.17%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162933994
• LOTUS: LTS0235803
• wikiData: Q105007505