3-Hydroxy-8,19,20,20-tetramethyl-4-methylidene-11,15-dioxatricyclo[14.3.1.05,19]icos-8-ene-12,14-dione

Details

• Internal ID: a2738e33-0dbb-4173-90b6-be4961db6d7a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-hydroxy-8,19,20,20-tetramethyl-4-methylidene-11,15-dioxatricyclo[14.3.1.05,19]icos-8-ene-12,14-dione
• InChI: InChI=1S/C23H34O5/c1-14-6-7-16-15(2)17(24)12-18-22(3,4)19(8-10-23(16,18)5)28-21(26)13-20(25)27-11-9-14/h9,16-19,24H,2,6-8,10-13H2,1,3-5H3
• InChI Key: WGMFAKVOGQGFNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₅
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.24062418 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.5718	57.18%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.8542	85.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.5711	57.11%
P-glycoprotein inhibitior	-	0.4386	43.86%
P-glycoprotein substrate	-	0.6822	68.22%
CYP3A4 substrate	+	0.6813	68.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.6149	61.49%
CYP2C9 inhibition	-	0.8219	82.19%
CYP2C19 inhibition	-	0.8774	87.74%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.7464	74.64%
CYP2C8 inhibition	-	0.6412	64.12%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8961	89.61%
Skin irritation	+	0.5640	56.40%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.6264	62.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7529	75.29%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7478	74.78%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.6594	65.94%
Estrogen receptor binding	+	0.7296	72.96%
Androgen receptor binding	+	0.5770	57.70%
Thyroid receptor binding	+	0.5562	55.62%
Glucocorticoid receptor binding	+	0.8115	81.15%
Aromatase binding	+	0.6528	65.28%
PPAR gamma	+	0.6826	68.26%
Honey bee toxicity	-	0.7648	76.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.24%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.70%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.68%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.56%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.85%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.44%	97.25%
CHEMBL4530	P00488	Coagulation factor XIII	81.19%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.18%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.19%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.18%	82.69%

Plants that contains it

• Corymbium villosum

Cross-Links

• PubChem: 163094370
• LOTUS: LTS0153497
• wikiData: Q105304624