2-[(E)-2-[(1s,2r,4As,8ar)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethylnaphthalen-1-yl]ethylidene]butanedial

Details

• Internal ID: 58aa57fb-237d-41be-bc1b-2423051040c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (2E)-2-[2-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]butanedial
• InChI: InChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,9,13-14,16,18H,5,7-8,10-12H2,1-4H3/b17-9+/t16-,18+,19-,20+/m1/s1
• InChI Key: ONWPIJATRKQYNM-RLSXYVLESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 2-[(E)-2-[(1s,2r,4As,8ar)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethylnaphthalen-1-yl]ethylidene]butanedial

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8250	82.50%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4450	44.50%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.8962	89.62%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6469	64.69%
P-glycoprotein inhibitior	-	0.5793	57.93%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	+	0.5773	57.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.7020	70.20%
CYP2C9 inhibition	-	0.8462	84.62%
CYP2C19 inhibition	-	0.6704	67.04%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.8197	81.97%
CYP2C8 inhibition	-	0.6211	62.11%
CYP inhibitory promiscuity	-	0.6032	60.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.9377	93.77%
Skin irritation	-	0.5738	57.38%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	+	0.5034	50.34%
Human Ether-a-go-go-Related Gene inhibition	+	0.7932	79.32%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5351	53.51%
skin sensitisation	+	0.7683	76.83%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4701	47.01%
Acute Oral Toxicity (c)	III	0.8245	82.45%
Estrogen receptor binding	+	0.6603	66.03%
Androgen receptor binding	-	0.5749	57.49%
Thyroid receptor binding	+	0.6907	69.07%
Glucocorticoid receptor binding	+	0.5596	55.96%
Aromatase binding	+	0.5838	58.38%
PPAR gamma	-	0.5589	55.89%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	94.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.93%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL4072	P07858	Cathepsin B	85.86%	93.67%
CHEMBL4208	P20618	Proteasome component C5	85.85%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.96%	93.40%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.85%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.18%	93.00%

Plants that contains it

• Linaria japonica

Cross-Links

• PubChem: 21596457
• LOTUS: LTS0122822
• wikiData: Q105195198