Helioporin E

Details

• Internal ID: 40854591-f35d-4470-8921-8fc9d4d8c3e3
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1R,3aR,4S,6R)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole
• SMILES (Canonical): CC1CCC2C(CC(C3=C(C4=C(C1=C23)OCO4)C)C=C(C)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@H](C[C@@H](C3=C(C4=C(C1=C23)OCO4)C)C=C(C)C)C
• InChI: InChI=1S/C21H28O2/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)20-21(17)23-10-22-20/h8,12-13,15-16H,6-7,9-10H2,1-5H3/t12-,13+,15+,16-/m1/s1
• InChI Key: SSSKBWMXTKSNEB-BFJAYTPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.208930132 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.79
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SCHEMBL2867150
• (1R,3Ar,4S,6R)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9378	93.78%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5636	56.36%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6858	68.58%
P-glycoprotein inhibitior	-	0.6481	64.81%
P-glycoprotein substrate	-	0.7634	76.34%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.6688	66.88%
CYP3A4 inhibition	+	0.7636	76.36%
CYP2C9 inhibition	+	0.6075	60.75%
CYP2C19 inhibition	+	0.7956	79.56%
CYP2D6 inhibition	+	0.5758	57.58%
CYP1A2 inhibition	+	0.7985	79.85%
CYP2C8 inhibition	-	0.7236	72.36%
CYP inhibitory promiscuity	+	0.8250	82.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5166	51.66%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.7897	78.97%
Skin irritation	-	0.7349	73.49%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6424	64.24%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5603	56.03%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7575	75.75%
Acute Oral Toxicity (c)	III	0.7003	70.03%
Estrogen receptor binding	+	0.5306	53.06%
Androgen receptor binding	+	0.6593	65.93%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	-	0.7678	76.78%
PPAR gamma	+	0.6574	65.74%
Honey bee toxicity	-	0.7803	78.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.38%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.33%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.81%	86.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.94%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.20%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.73%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.49%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.46%	96.77%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.25%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9796812
• LOTUS: LTS0000433
• wikiData: Q105259874