Conidiogenone K

Details

• Internal ID: d7570c6f-066a-476a-82e4-7484d02842a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,3S,5S,7R,10S,11S,12S,15R)-12-(hydroxymethyl)-2,7,12,15-tetramethyl-4-oxapentacyclo[8.6.0.01,7.03,5.011,15]hexadecan-6-one
• SMILES (Canonical): CC1C2C(O2)C(=O)C3(C14CC5(CCC(C5C4CC3)(C)CO)C)C
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](O2)C(=O)[C@]3([C@@]14C[C@]5(CC[C@]([C@H]5[C@@H]4CC3)(C)CO)C)C
• InChI: InChI=1S/C20H30O3/c1-11-13-14(23-13)16(22)19(4)6-5-12-15-17(2,9-20(11,12)19)7-8-18(15,3)10-21/h11-15,21H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,17+,18+,19-,20-/m0/s1
• InChI Key: HJDVSISZRXWSFE-FOCUUKENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.7327	73.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5874	58.74%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8470	84.70%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5210	52.10%
BSEP inhibitior	-	0.6423	64.23%
P-glycoprotein inhibitior	-	0.7996	79.96%
P-glycoprotein substrate	-	0.7769	77.69%
CYP3A4 substrate	+	0.6212	62.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.7671	76.71%
CYP2C9 inhibition	+	0.5608	56.08%
CYP2C19 inhibition	-	0.6696	66.96%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.5886	58.86%
CYP2C8 inhibition	-	0.8112	81.12%
CYP inhibitory promiscuity	-	0.9263	92.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6686	66.86%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.9603	96.03%
Skin irritation	-	0.6719	67.19%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4624	46.24%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5612	56.12%
skin sensitisation	-	0.7902	79.02%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5986	59.86%
Acute Oral Toxicity (c)	III	0.4723	47.23%
Estrogen receptor binding	+	0.8463	84.63%
Androgen receptor binding	+	0.6952	69.52%
Thyroid receptor binding	+	0.7563	75.63%
Glucocorticoid receptor binding	+	0.7252	72.52%
Aromatase binding	+	0.7349	73.49%
PPAR gamma	-	0.5230	52.30%
Honey bee toxicity	-	0.8972	89.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8829	88.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL4072	P07858	Cathepsin B	89.30%	93.67%
CHEMBL2581	P07339	Cathepsin D	87.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.79%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591230
• LOTUS: LTS0006017
• wikiData: Q105029171