1-[(2R,4aS,4bR,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-2,4b-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone

Details

• Internal ID: 60cddf62-aaf8-4f85-a776-a654d95d2c52
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 1-[(2R,4aS,4bR,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-2,4b-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
• InChI: InChI=1S/C19H30O4/c1-17(16(22)11-20)9-6-14-13(10-17)4-5-15-18(14,2)7-3-8-19(15,23)12-21/h10,14-15,20-21,23H,3-9,11-12H2,1-2H3/t14-,15+,17+,18+,19+/m0/s1
• InChI Key: MLILHESQKRQFGI-ZPKKHLQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.6220	62.20%
Blood Brain Barrier	-	0.6099	60.99%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8270	82.70%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9152	91.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6253	62.53%
BSEP inhibitior	+	0.7374	73.74%
P-glycoprotein inhibitior	-	0.9115	91.15%
P-glycoprotein substrate	-	0.8269	82.69%
CYP3A4 substrate	+	0.6134	61.34%
CYP2C9 substrate	-	0.7882	78.82%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.8554	85.54%
CYP2C9 inhibition	-	0.8881	88.81%
CYP2C19 inhibition	-	0.8787	87.87%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	-	0.8890	88.90%
CYP2C8 inhibition	-	0.6492	64.92%
CYP inhibitory promiscuity	-	0.9568	95.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9113	91.13%
Skin irritation	-	0.6798	67.98%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.8040	80.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6227	62.27%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7420	74.20%
skin sensitisation	-	0.8236	82.36%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8313	83.13%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7243	72.43%
Acute Oral Toxicity (c)	III	0.6285	62.85%
Estrogen receptor binding	+	0.7371	73.71%
Androgen receptor binding	+	0.6553	65.53%
Thyroid receptor binding	+	0.6997	69.97%
Glucocorticoid receptor binding	+	0.9056	90.56%
Aromatase binding	+	0.7120	71.20%
PPAR gamma	-	0.5733	57.33%
Honey bee toxicity	-	0.8861	88.61%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9531	95.31%

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	96.41%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.09%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.25%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.42%	86.67%
CHEMBL2581	P07339	Cathepsin D	80.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Goniocheton lenticellatus

Cross-Links

• PubChem: 22297500
• LOTUS: LTS0086977
• wikiData: Q105166692