Cephalosporolide D

Details

• Internal ID: 91e0db7f-802f-4a7c-b637-64e3c10d4a85
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (4S,8R)-4-hydroxy-8-methyloxocan-2-one
• SMILES (Canonical): CC1CCCC(CC(=O)O1)O
• SMILES (Isomeric): C[C@@H]1CCC[C@@H](CC(=O)O1)O
• InChI: InChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
• InChI Key: RSPQQWZIZCUGNY-RQJHMYQMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19 g/mol
• Exact Mass: 158.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (4S,8R)-4-Hydroxy-8-methyloxocan-2-one
• RefChem:124408
• SCHEMBL31261230

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6725	67.25%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6408	64.08%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9737	97.37%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6151	61.51%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.8955	89.55%
CYP2C9 inhibition	-	0.8968	89.68%
CYP2C19 inhibition	-	0.8387	83.87%
CYP2D6 inhibition	-	0.9662	96.62%
CYP1A2 inhibition	-	0.5912	59.12%
CYP2C8 inhibition	-	0.9889	98.89%
CYP inhibitory promiscuity	-	0.9895	98.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6460	64.60%
Eye corrosion	-	0.7503	75.03%
Eye irritation	+	0.9750	97.50%
Skin irritation	+	0.6583	65.83%
Skin corrosion	-	0.6502	65.02%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7726	77.26%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.7541	75.41%
skin sensitisation	-	0.7989	79.89%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5473	54.73%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7382	73.82%
Acute Oral Toxicity (c)	III	0.6245	62.45%
Estrogen receptor binding	-	0.9516	95.16%
Androgen receptor binding	-	0.7997	79.97%
Thyroid receptor binding	-	0.8559	85.59%
Glucocorticoid receptor binding	-	0.8411	84.11%
Aromatase binding	-	0.8637	86.37%
PPAR gamma	-	0.8842	88.42%
Honey bee toxicity	-	0.9684	96.84%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6911	69.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.83%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.19%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.75%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.20%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11137417
• LOTUS: LTS0067629
• wikiData: Q105244805