(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

Details

• Internal ID: a101575c-7744-462e-acbf-5305cfc72a9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
• InChI: InChI=1S/C20H28O3/c1-13(11-21)15-6-7-19(2)8-9-20(3)16(18(15)19)5-4-14(12-22)10-17(20)23/h4,12-13,16,21H,5-11H2,1-3H3/t13-,16-,19-,20-/m1/s1
• InChI Key: QCQNVTLNEHGTQY-SFNSOECISA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• Sarcodonins G
• CHEMBL1802072
• (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7433	74.33%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6596	65.96%
BSEP inhibitior	-	0.6056	60.56%
P-glycoprotein inhibitior	-	0.8096	80.96%
P-glycoprotein substrate	-	0.8278	82.78%
CYP3A4 substrate	+	0.5624	56.24%
CYP2C9 substrate	-	0.8204	82.04%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.7842	78.42%
CYP2C9 inhibition	-	0.7810	78.10%
CYP2C19 inhibition	-	0.8724	87.24%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.7548	75.48%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.8726	87.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6070	60.70%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9354	93.54%
Skin irritation	+	0.5516	55.16%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6880	68.80%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5663	56.63%
skin sensitisation	-	0.7889	78.89%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5976	59.76%
Acute Oral Toxicity (c)	III	0.7765	77.65%
Estrogen receptor binding	-	0.4815	48.15%
Androgen receptor binding	+	0.5704	57.04%
Thyroid receptor binding	+	0.7000	70.00%
Glucocorticoid receptor binding	+	0.8732	87.32%
Aromatase binding	-	0.5096	50.96%
PPAR gamma	-	0.5101	51.01%
Honey bee toxicity	-	0.8158	81.58%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9792	97.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.94%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	88.30%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.36%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.25%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11162884
• LOTUS: LTS0058579
• wikiData: Q105218472