17-Acetyl-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Details

• Internal ID: e327142f-cbfe-427f-850f-cadc6fce5b3d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: 17-acetyl-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES (Canonical): CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C)O
• SMILES (Isomeric): CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C)O
• InChI: InChI=1S/C24H36O4/c1-13(25)20-16(26)11-22(4)17-9-7-14-15(8-10-18(27)21(14,2)3)24(17,6)19(28)12-23(20,22)5/h7,15-18,20,26-27H,8-12H2,1-6H3
• InChI Key: CMYCRANAYNKFHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6628	66.28%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8441	84.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	-	0.2213	22.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6147	61.47%
BSEP inhibitior	-	0.6820	68.20%
P-glycoprotein inhibitior	-	0.7596	75.96%
P-glycoprotein substrate	-	0.6588	65.88%
CYP3A4 substrate	+	0.6595	65.95%
CYP2C9 substrate	-	0.8495	84.95%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.8701	87.01%
CYP2C19 inhibition	-	0.9237	92.37%
CYP2D6 inhibition	-	0.9643	96.43%
CYP1A2 inhibition	-	0.8965	89.65%
CYP2C8 inhibition	-	0.8343	83.43%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5711	57.11%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9155	91.55%
Skin irritation	+	0.6766	67.66%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.8044	80.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.3736	37.36%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5670	56.70%
skin sensitisation	-	0.6710	67.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	+	0.5580	55.80%
Acute Oral Toxicity (c)	I	0.7801	78.01%
Estrogen receptor binding	+	0.7771	77.71%
Androgen receptor binding	+	0.6725	67.25%
Thyroid receptor binding	+	0.7428	74.28%
Glucocorticoid receptor binding	+	0.6929	69.29%
Aromatase binding	+	0.6097	60.97%
PPAR gamma	-	0.5366	53.66%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.80%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.35%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.14%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.00%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.87%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.67%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	82.45%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.38%	92.94%

Plants that contains it

• Ibervillea sonorae

Cross-Links

• PubChem: 162866871
• LOTUS: LTS0113986
• wikiData: Q104965377