3-Hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one

Details

• Internal ID: 58b3a87b-96de-4fec-8776-2139a3033855
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one
• InChI: InChI=1S/C20H28O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9-10,13,15,21-22H,5-8,11H2,1-4H3
• InChI Key: JLXLDXALELIBKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 4
• 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	+	0.9871	98.71%
Caco-2	+	0.6333	63.33%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8965	89.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.8745	87.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5843	58.43%
BSEP inhibitior	-	0.4575	45.75%
P-glycoprotein inhibitior	-	0.6242	62.42%
P-glycoprotein substrate	-	0.7654	76.54%
CYP3A4 substrate	+	0.6095	60.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.7124	71.24%
CYP2C9 inhibition	-	0.8822	88.22%
CYP2C19 inhibition	-	0.9350	93.50%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.8739	87.39%
CYP2C8 inhibition	-	0.6201	62.01%
CYP inhibitory promiscuity	-	0.8424	84.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7038	70.38%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9448	94.48%
Skin irritation	+	0.5282	52.82%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.7040	70.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.4681	46.81%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6481	64.81%
skin sensitisation	-	0.8018	80.18%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6041	60.41%
Acute Oral Toxicity (c)	III	0.8166	81.66%
Estrogen receptor binding	+	0.7826	78.26%
Androgen receptor binding	+	0.5980	59.80%
Thyroid receptor binding	+	0.7409	74.09%
Glucocorticoid receptor binding	+	0.8456	84.56%
Aromatase binding	+	0.6760	67.60%
PPAR gamma	+	0.7019	70.19%
Honey bee toxicity	-	0.8726	87.26%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.52%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.64%	85.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.01%	94.23%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.24%	90.24%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.20%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.98%	89.00%

Plants that contains it

• Dendrobium xantholeucum

Cross-Links

• PubChem: 163014957
• LOTUS: LTS0028967
• wikiData: Q105131185