Pandangolide 2

Details

• Internal ID: 7479b07c-ba56-4f58-ab89-519a978ed80f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid
• SMILES (Canonical): CC1CCCCCC(C(=O)C(CC(=O)O1)SCC(=O)O)O
• SMILES (Isomeric): CC1CCCCCC(C(=O)C(CC(=O)O1)SCC(=O)O)O
• InChI: InChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17)
• InChI Key: VVKPWHINRBQMFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₆S
• Molecular Weight: 318.39 g/mol
• Exact Mass: 318.11370959 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7866	78.66%
Caco-2	+	0.5354	53.54%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7768	77.68%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8292	82.92%
BSEP inhibitior	-	0.7182	71.82%
P-glycoprotein inhibitior	-	0.9008	90.08%
P-glycoprotein substrate	-	0.8763	87.63%
CYP3A4 substrate	-	0.5262	52.62%
CYP2C9 substrate	+	0.5979	59.79%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.6634	66.34%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.7957	79.57%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.7823	78.23%
CYP2C8 inhibition	-	0.8803	88.03%
CYP inhibitory promiscuity	-	0.9813	98.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7173	71.73%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.6650	66.50%
Skin irritation	-	0.6656	66.56%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6283	62.83%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6734	67.34%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.5922	59.22%
Estrogen receptor binding	+	0.5768	57.68%
Androgen receptor binding	+	0.6022	60.22%
Thyroid receptor binding	+	0.5771	57.71%
Glucocorticoid receptor binding	+	0.5584	55.84%
Aromatase binding	-	0.7984	79.84%
PPAR gamma	-	0.5790	57.90%
Honey bee toxicity	-	0.9673	96.73%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9569	95.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.65%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.97%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.82%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.41%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.28%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.03%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.93%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.25%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.43%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	82.10%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.09%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10781825
• LOTUS: LTS0275384
• wikiData: Q75068220