Sandaracopimaradienolal

Details

• Internal ID: 296f3422-3620-4a40-8225-1e1f8f6b1850
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
• InChI: InChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12-13,15-17,22H,1,6-11H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1
• InChI Key: YDVNGHMXZNRYKV-APNJTCTJSA-N
• Popularity: 4 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): 37.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RefChem:181124
• (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
• CHEMBL2147414
• CHEBI:69239
• Q27137579

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7629	76.29%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6515	65.15%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	+	0.7292	72.92%
P-glycoprotein inhibitior	-	0.8566	85.66%
P-glycoprotein substrate	-	0.8268	82.68%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7083	70.83%
CYP3A4 inhibition	-	0.7943	79.43%
CYP2C9 inhibition	-	0.7898	78.98%
CYP2C19 inhibition	-	0.5553	55.53%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.7893	78.93%
CYP2C8 inhibition	-	0.7827	78.27%
CYP inhibitory promiscuity	-	0.9261	92.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4629	46.29%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9249	92.49%
Skin irritation	+	0.6186	61.86%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4004	40.04%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.5831	58.31%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.7214	72.14%
Estrogen receptor binding	+	0.6664	66.64%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	+	0.7063	70.63%
Glucocorticoid receptor binding	+	0.7192	71.92%
Aromatase binding	+	0.5308	53.08%
PPAR gamma	-	0.5083	50.83%
Honey bee toxicity	-	0.8414	84.14%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9908	99.08%

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	91.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.18%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.15%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.75%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.97%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.73%	82.69%
CHEMBL1977	P11473	Vitamin D receptor	80.63%	99.43%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%

Plants that contains it

• Platycladus orientalis

Cross-Links

• PubChem: 53493721
• LOTUS: LTS0141224
• wikiData: Q27137579