Wortmannilactone C

Details

• Internal ID: 2e1f1f3a-4671-497f-a47e-0ffbe04b9d6b
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5E,7E,14E,16E,18E)-10,12,20-trihydroxy-22-(2-hydroxypropyl)-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one
• InChI: InChI=1S/C24H34O6/c1-19(25)16-23-18-22(28)14-10-5-2-4-8-12-20(26)17-21(27)13-9-6-3-7-11-15-24(29)30-23/h2-11,14-15,19-23,25-28H,12-13,16-18H2,1H3/b5-2+,7-3+,8-4+,9-6+,14-10+,15-11+
• InChI Key: SEDBAVXIUFCBOQ-TVAXXASCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• CHEMBL523119
• (3E,5E,7E,14E,16E,18E)-10,12,20-trihydroxy-22-(2-hydroxypropyl)-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7901	79.01%
Caco-2	-	0.5601	56.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5741	57.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6977	69.77%
P-glycoprotein inhibitior	-	0.4656	46.56%
P-glycoprotein substrate	-	0.7141	71.41%
CYP3A4 substrate	+	0.5795	57.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	-	0.6561	65.61%
CYP2C9 inhibition	-	0.8978	89.78%
CYP2C19 inhibition	-	0.8554	85.54%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.8825	88.25%
CYP2C8 inhibition	-	0.9162	91.62%
CYP inhibitory promiscuity	-	0.9406	94.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6454	64.54%
Eye corrosion	-	0.9292	92.92%
Eye irritation	-	0.8708	87.08%
Skin irritation	-	0.5402	54.02%
Skin corrosion	-	0.7504	75.04%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8399	83.99%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.5008	50.08%
skin sensitisation	-	0.7741	77.41%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5692	56.92%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.6510	65.10%
Estrogen receptor binding	+	0.5358	53.58%
Androgen receptor binding	-	0.5720	57.20%
Thyroid receptor binding	-	0.5526	55.26%
Glucocorticoid receptor binding	+	0.6205	62.05%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5578	55.78%
Honey bee toxicity	-	0.8286	82.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4237	42.37%

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	94.17%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.64%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.72%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.48%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.18%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.41%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11553515
• LOTUS: LTS0256364
• wikiData: Q77309907