Cladosporide C

Details

• Internal ID: 566a94e2-9cc4-46c0-839c-3ca03635ed70
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4R,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
• InChI: InChI=1S/C25H40O3/c1-16(14-26)17-8-12-25(5)19-6-7-20-22(2,18(19)9-13-24(17,25)4)11-10-21(28)23(20,3)15-27/h15-17,20-21,26,28H,6-14H2,1-5H3/t16-,17-,20-,21-,22-,23-,24-,25+/m1/s1
• InChI Key: IMFPTRFAGTZUCB-IJBRNTSBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₃
• Molecular Weight: 388.60 g/mol
• Exact Mass: 388.29774513 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (3R,4R,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.7484	74.84%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7518	75.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9719	97.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7502	75.02%
BSEP inhibitior	+	0.8305	83.05%
P-glycoprotein inhibitior	-	0.7630	76.30%
P-glycoprotein substrate	-	0.7405	74.05%
CYP3A4 substrate	+	0.6102	61.02%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7403	74.03%
CYP3A4 inhibition	-	0.8299	82.99%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.8935	89.35%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	-	0.8996	89.96%
CYP2C8 inhibition	-	0.6849	68.49%
CYP inhibitory promiscuity	-	0.8385	83.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5498	54.98%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9634	96.34%
Skin irritation	+	0.5622	56.22%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4039	40.39%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7294	72.94%
skin sensitisation	-	0.8716	87.16%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5311	53.11%
Acute Oral Toxicity (c)	III	0.7245	72.45%
Estrogen receptor binding	+	0.8234	82.34%
Androgen receptor binding	+	0.7725	77.25%
Thyroid receptor binding	+	0.8088	80.88%
Glucocorticoid receptor binding	+	0.8134	81.34%
Aromatase binding	+	0.6858	68.58%
PPAR gamma	+	0.5916	59.16%
Honey bee toxicity	-	0.8497	84.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9768	97.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.12%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.54%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	87.93%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.65%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.01%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.90%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.95%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.42%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.60%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11111888
• LOTUS: LTS0068522
• wikiData: Q75067263