7-Ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol

Details

• Internal ID: 9b3579c0-57fc-4dbb-a27c-aceab80cf44f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol
• SMILES (Canonical): CC1(CCC2C3(CCC(C(C3CCC2(C1)O)(C)CO)O)C)C=C
• SMILES (Isomeric): CC1(CCC2C3(CCC(C(C3CCC2(C1)O)(C)CO)O)C)C=C
• InChI: InChI=1S/C20H34O3/c1-5-17(2)9-6-15-18(3)10-8-16(22)19(4,13-21)14(18)7-11-20(15,23)12-17/h5,14-16,21-23H,1,6-13H2,2-4H3
• InChI Key: RWSPPPHWQNMROI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.6348	63.48%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5357	53.57%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6845	68.45%
BSEP inhibitior	+	0.7122	71.22%
P-glycoprotein inhibitior	-	0.9048	90.48%
P-glycoprotein substrate	-	0.8423	84.23%
CYP3A4 substrate	+	0.6367	63.67%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.6466	64.66%
CYP2C9 inhibition	-	0.7637	76.37%
CYP2C19 inhibition	-	0.7435	74.35%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.7376	73.76%
CYP2C8 inhibition	-	0.8148	81.48%
CYP inhibitory promiscuity	-	0.8540	85.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7109	71.09%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8626	86.26%
Skin irritation	-	0.6296	62.96%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4606	46.06%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6927	69.27%
skin sensitisation	-	0.8004	80.04%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6900	69.00%
Estrogen receptor binding	+	0.7674	76.74%
Androgen receptor binding	+	0.6400	64.00%
Thyroid receptor binding	+	0.6273	62.73%
Glucocorticoid receptor binding	+	0.7851	78.51%
Aromatase binding	+	0.6171	61.71%
PPAR gamma	-	0.5390	53.90%
Honey bee toxicity	-	0.8231	82.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9676	96.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.70%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.00%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	84.80%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	84.75%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.48%	95.50%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	83.64%	97.34%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.30%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.05%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.43%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	81.22%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.19%	97.56%

Plants that contains it

• Origanum akhdarense

Cross-Links

• PubChem: 155887280
• LOTUS: LTS0117281
• wikiData: Q105246716