Cladosin I

Details

• Internal ID: 2e3639a9-9f5b-402d-9baf-5444fd7fbcd4
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 4-hydroxy-3-[C-[(2R,4S)-4-hydroxy-2-methoxypentyl]-N-phenylcarbonimidoyl]-5-propan-2-ylidenepyrrol-2-one
• InChI: InChI=1S/C20H26N2O4/c1-12(2)18-19(24)17(20(25)22-18)16(11-15(26-4)10-13(3)23)21-14-8-6-5-7-9-14/h5-9,13,15,23-24H,10-11H2,1-4H3,(H,22,25)/t13-,15-/m0/s1
• InChI Key: OWHMOWSDDNPFFS-ZFWWWQNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O₄
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.18925731 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL4161519

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8038	80.38%
Caco-2	+	0.5782	57.82%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4593	45.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5836	58.36%
P-glycoprotein inhibitior	-	0.5461	54.61%
P-glycoprotein substrate	-	0.6383	63.83%
CYP3A4 substrate	+	0.5511	55.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.5924	59.24%
CYP2C9 inhibition	-	0.7179	71.79%
CYP2C19 inhibition	-	0.6483	64.83%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.7230	72.30%
CYP2C8 inhibition	-	0.7892	78.92%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.6179	61.79%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9497	94.97%
Skin irritation	-	0.7775	77.75%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.5908	59.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4256	42.56%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.8186	81.86%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4845	48.45%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5556	55.56%
Thyroid receptor binding	+	0.6259	62.59%
Glucocorticoid receptor binding	+	0.6668	66.68%
Aromatase binding	+	0.6529	65.29%
PPAR gamma	+	0.6963	69.63%
Honey bee toxicity	-	0.8519	85.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8463	84.63%

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	99.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.35%	94.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.17%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.89%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.94%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.32%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.83%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.62%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.43%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590073
• LOTUS: LTS0155142
• wikiData: Q105202017