15-Hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 2c91728e-ff6f-4cff-b5fc-2ffba1d550f9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 15-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(C(C=C4)O)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(C(C=C4)O)C)C)C
• InChI: InChI=1S/C22H34O2/c1-19(2)15-10-13-21(4)16(20(15,3)12-11-17(19)23)8-6-14-7-9-18(24)22(14,21)5/h7,9,14-16,18,24H,6,8,10-13H2,1-5H3
• InChI Key: IZVSYFSOPGJXBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₂
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7662	76.62%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6289	62.89%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.4849	48.49%
P-glycoprotein inhibitior	-	0.8175	81.75%
P-glycoprotein substrate	-	0.8726	87.26%
CYP3A4 substrate	+	0.5799	57.99%
CYP2C9 substrate	-	0.8312	83.12%
CYP2D6 substrate	-	0.8064	80.64%
CYP3A4 inhibition	-	0.8851	88.51%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	-	0.7493	74.93%
CYP2D6 inhibition	-	0.9685	96.85%
CYP1A2 inhibition	-	0.6661	66.61%
CYP2C8 inhibition	-	0.8301	83.01%
CYP inhibitory promiscuity	-	0.8880	88.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5867	58.67%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9506	95.06%
Skin irritation	+	0.7220	72.20%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5070	50.70%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6967	69.67%
skin sensitisation	+	0.5720	57.20%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.7892	78.92%
Estrogen receptor binding	+	0.8412	84.12%
Androgen receptor binding	+	0.5398	53.98%
Thyroid receptor binding	+	0.7085	70.85%
Glucocorticoid receptor binding	+	0.7635	76.35%
Aromatase binding	+	0.5603	56.03%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8714	87.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.55%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	88.17%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.73%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.64%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.26%	100.00%

Plants that contains it

• Commiphora kua

Cross-Links

• PubChem: 78385083
• LOTUS: LTS0133232
• wikiData: Q105123531