Okilactomycin C

Details

• Internal ID: bd8359a5-8005-4028-8246-b251df9acf84
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,3S,6S,10R,12R,13Z)-15-hydroxy-3,10,12,14-tetramethyl-17,19-dioxo-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-4-carboxylic acid
• SMILES (Canonical): CC1CCCC2C=C(C(CC23C(=O)C(=C(C(=CC(C1)C)C)O)C(=O)O3)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CCC[C@H]2C=C([C@H](C[C@@]23C(=O)C(=C(/C(=C\[C@@H](C1)C)/C)O)C(=O)O3)C)C(=O)O
• InChI: InChI=1S/C23H30O6/c1-12-6-5-7-16-10-17(21(26)27)15(4)11-23(16)20(25)18(22(28)29-23)19(24)14(3)9-13(2)8-12/h9-10,12-13,15-16,24H,5-8,11H2,1-4H3,(H,26,27)/b14-9-,19-18?/t12-,13-,15+,16+,23+/m1/s1
• InChI Key: ZMTZYWMVRQRCEK-FLNKYYFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₆
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.5530	55.30%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7632	76.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8319	83.19%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5229	52.29%
BSEP inhibitior	+	0.8291	82.91%
P-glycoprotein inhibitior	-	0.6116	61.16%
P-glycoprotein substrate	-	0.5956	59.56%
CYP3A4 substrate	+	0.6055	60.55%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8958	89.58%
CYP3A4 inhibition	-	0.7384	73.84%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.9068	90.68%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	+	0.7199	71.99%
CYP2C8 inhibition	-	0.6380	63.80%
CYP inhibitory promiscuity	-	0.9445	94.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4192	41.92%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9305	93.05%
Skin irritation	+	0.7175	71.75%
Skin corrosion	-	0.8698	86.98%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4088	40.88%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6795	67.95%
skin sensitisation	-	0.8340	83.40%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	III	0.3753	37.53%
Estrogen receptor binding	+	0.7772	77.72%
Androgen receptor binding	+	0.6003	60.03%
Thyroid receptor binding	-	0.6063	60.63%
Glucocorticoid receptor binding	+	0.8683	86.83%
Aromatase binding	+	0.5716	57.16%
PPAR gamma	+	0.6363	63.63%
Honey bee toxicity	-	0.8520	85.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9875	98.75%

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	94.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.51%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.04%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.53%	93.03%
CHEMBL2581	P07339	Cathepsin D	84.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.05%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.01%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.79%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.37%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.02%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102282978
• LOTUS: LTS0001790
• wikiData: Q77625193