Ceramicine L

Details

• Internal ID: a2fe8611-a60c-49a5-a514-8340999572dd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives
• IUPAC Name: (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,6,7-trihydroxy-4,8,10,13-tetramethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-1-one
• InChI: InChI=1S/C25H32O5/c1-22-10-7-17-24(3,16(22)6-5-15(22)14-9-12-30-13-14)21(28)19(27)20-23(2,29)11-8-18(26)25(17,20)4/h6,8-9,11-13,15,17,19-21,27-29H,5,7,10H2,1-4H3/t15-,17-,19+,20-,21+,22-,23+,24-,25-/m0/s1
• InChI Key: ZYWHPZZHPATFAR-MIWZOCFRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₅
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.22497412 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL2335030

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	-	0.6823	68.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6109	61.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7483	74.83%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7747	77.47%
P-glycoprotein inhibitior	-	0.6342	63.42%
P-glycoprotein substrate	-	0.6605	66.05%
CYP3A4 substrate	+	0.6705	67.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.6194	61.94%
CYP2C9 inhibition	-	0.7172	71.72%
CYP2C19 inhibition	-	0.7625	76.25%
CYP2D6 inhibition	-	0.9015	90.15%
CYP1A2 inhibition	+	0.5855	58.55%
CYP2C8 inhibition	-	0.6222	62.22%
CYP inhibitory promiscuity	-	0.5114	51.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4606	46.06%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9679	96.79%
Skin irritation	-	0.5427	54.27%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3704	37.04%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5353	53.53%
skin sensitisation	-	0.8180	81.80%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4641	46.41%
Acute Oral Toxicity (c)	I	0.3352	33.52%
Estrogen receptor binding	+	0.8332	83.32%
Androgen receptor binding	+	0.6647	66.47%
Thyroid receptor binding	+	0.6546	65.46%
Glucocorticoid receptor binding	+	0.8590	85.90%
Aromatase binding	+	0.7613	76.13%
PPAR gamma	+	0.5175	51.75%
Honey bee toxicity	-	0.8830	88.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	96.30%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.22%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.21%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.58%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.61%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.58%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%

Plants that contains it

• Chisocheton ceramicus

Cross-Links

• PubChem: 71718852
• LOTUS: LTS0142828
• wikiData: Q105386483