7-(1,2-Dihydroxyethyl)-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one

Details

• Internal ID: 4e6bb161-5c26-4edf-bf29-6d61e5926caf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
• SMILES (Canonical): CC1(CCC(=O)C2(C1CCC3=CC(CCC32)(C)C(CO)O)C)C
• SMILES (Isomeric): CC1(CCC(=O)C2(C1CCC3=CC(CCC32)(C)C(CO)O)C)C
• InChI: InChI=1S/C20H32O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-15,17,21,23H,5-10,12H2,1-4H3
• InChI Key: CYGIFCNWAGBMNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7181	71.81%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8789	87.89%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5352	53.52%
BSEP inhibitior	+	0.8031	80.31%
P-glycoprotein inhibitior	-	0.7377	73.77%
P-glycoprotein substrate	-	0.7511	75.11%
CYP3A4 substrate	+	0.5630	56.30%
CYP2C9 substrate	-	0.8326	83.26%
CYP2D6 substrate	-	0.8034	80.34%
CYP3A4 inhibition	-	0.7961	79.61%
CYP2C9 inhibition	-	0.8174	81.74%
CYP2C19 inhibition	-	0.8645	86.45%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.8916	89.16%
CYP2C8 inhibition	-	0.8721	87.21%
CYP inhibitory promiscuity	-	0.8936	89.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9479	94.79%
Skin irritation	-	0.5827	58.27%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5611	56.11%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7011	70.11%
skin sensitisation	-	0.7558	75.58%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7786	77.86%
Acute Oral Toxicity (c)	III	0.7430	74.30%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.6035	60.35%
Thyroid receptor binding	+	0.7252	72.52%
Glucocorticoid receptor binding	+	0.8951	89.51%
Aromatase binding	+	0.6811	68.11%
PPAR gamma	+	0.6793	67.93%
Honey bee toxicity	-	0.9174	91.74%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9798	97.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.85%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.23%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.53%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.09%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.37%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.12%	90.71%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 73067193
• LOTUS: LTS0156749
• wikiData: Q104972286