17-[3-(3,3-Dimethyloxiran-2-yl)-3-oxoprop-1-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 3e0ffaed-c035-4add-9e6c-db1a0a9a47a2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 17-[3-(3,3-dimethyloxiran-2-yl)-3-oxoprop-1-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C=CC(=O)C5C(O5)(C)C)C)C)C
• SMILES (Isomeric): CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C=CC(=O)C5C(O5)(C)C)C)C)C
• InChI: InChI=1S/C29H42O3/c1-25(2)22-11-9-20-19(27(22,5)15-14-23(25)31)13-17-28(6)18(12-16-29(20,28)7)8-10-21(30)24-26(3,4)32-24/h8-10,18-19,22,24H,11-17H2,1-7H3
• InChI Key: DUEPOPBOMAZDCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₃
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.31339520 g/mol
• Topological Polar Surface Area (TPSA): 46.70 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.5257	52.57%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7133	71.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9820	98.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9141	91.41%
P-glycoprotein inhibitior	+	0.6726	67.26%
P-glycoprotein substrate	-	0.7307	73.07%
CYP3A4 substrate	+	0.6591	65.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.8771	87.71%
CYP2C9 inhibition	-	0.7558	75.58%
CYP2C19 inhibition	-	0.7240	72.40%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.5941	59.41%
CYP2C8 inhibition	+	0.5453	54.53%
CYP inhibitory promiscuity	-	0.8338	83.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5328	53.28%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9392	93.92%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7181	71.81%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6356	63.56%
skin sensitisation	-	0.6016	60.16%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5168	51.68%
Acute Oral Toxicity (c)	III	0.5853	58.53%
Estrogen receptor binding	+	0.7914	79.14%
Androgen receptor binding	+	0.6892	68.92%
Thyroid receptor binding	+	0.7390	73.90%
Glucocorticoid receptor binding	+	0.8082	80.82%
Aromatase binding	+	0.6431	64.31%
PPAR gamma	+	0.5703	57.03%
Honey bee toxicity	-	0.8035	80.35%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	95.66%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.75%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.17%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.80%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	80.10%	90.17%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 75605175
• LOTUS: LTS0073232
• wikiData: Q104989204