1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carbaldehyde

Details

• Internal ID: 728e35ab-e0f5-42fb-a8b7-6c1474d59857
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carbaldehyde
• SMILES (Canonical): CC(C)C1=CC2=CCC3C(CCCC3(C2CC1=O)C)(C)C=O
• SMILES (Isomeric): CC(C)C1=CC2=CCC3C(CCCC3(C2CC1=O)C)(C)C=O
• InChI: InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h6,10,12-13,16,18H,5,7-9,11H2,1-4H3
• InChI Key: AHPIMVIWRKBKMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8177	81.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6403	64.03%
P-glycoprotein inhibitior	-	0.7411	74.11%
P-glycoprotein substrate	-	0.7476	74.76%
CYP3A4 substrate	+	0.5851	58.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.8347	83.47%
CYP2C19 inhibition	-	0.5481	54.81%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	-	0.8926	89.26%
CYP inhibitory promiscuity	-	0.8207	82.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5107	51.07%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9393	93.93%
Skin irritation	+	0.5292	52.92%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7480	74.80%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5240	52.40%
skin sensitisation	+	0.7636	76.36%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5978	59.78%
Acute Oral Toxicity (c)	III	0.7793	77.93%
Estrogen receptor binding	+	0.6507	65.07%
Androgen receptor binding	-	0.5333	53.33%
Thyroid receptor binding	+	0.7073	70.73%
Glucocorticoid receptor binding	+	0.6954	69.54%
Aromatase binding	-	0.6178	61.78%
PPAR gamma	+	0.8091	80.91%
Honey bee toxicity	-	0.7807	78.07%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	94.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.77%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.36%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.79%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.23%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.19%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.44%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.34%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.77%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	80.67%	90.17%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 162975112
• LOTUS: LTS0035326
• wikiData: Q104912386