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

Details

• Internal ID: 7197fa26-18ec-4038-80df-c4715e7539c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
• SMILES (Canonical): CC1(C2CCC3=CC(CCC3C2(CCC1=O)C)(C)C(CO)O)C
• SMILES (Isomeric): CC1(C2CCC3=CC(CCC3C2(CCC1=O)C)(C)C(CO)O)C
• InChI: InChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-15,17,21,23H,5-10,12H2,1-4H3
• InChI Key: DMFRMEFCVZUAEB-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	+	0.7162	71.62%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8789	87.89%
OATP2B1 inhibitior	-	0.8648	86.48%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5352	53.52%
BSEP inhibitior	+	0.7513	75.13%
P-glycoprotein inhibitior	-	0.7251	72.51%
P-glycoprotein substrate	-	0.7592	75.92%
CYP3A4 substrate	+	0.5554	55.54%
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	-	0.8639	86.39%
CYP inhibitory promiscuity	-	0.8936	89.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9673	96.73%
Skin irritation	-	0.5827	58.27%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5314	53.14%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7761	77.61%
skin sensitisation	-	0.7558	75.58%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7490	74.90%
Acute Oral Toxicity (c)	III	0.7430	74.30%
Estrogen receptor binding	+	0.7248	72.48%
Androgen receptor binding	+	0.6119	61.19%
Thyroid receptor binding	+	0.7660	76.60%
Glucocorticoid receptor binding	+	0.9069	90.69%
Aromatase binding	+	0.5804	58.04%
PPAR gamma	-	0.4833	48.33%
Honey bee toxicity	-	0.8898	88.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.57%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.17%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	87.34%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	82.06%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.80%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.55%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.06%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Vachellia pennatula

Cross-Links

• PubChem: 85428342
• LOTUS: LTS0237430
• wikiData: Q104985060