21-Hydroxy-7,13,17,17,20-pentamethyl-4,8,12-trioxatetracyclo[11.9.0.03,7.03,11]docosa-10,15,19-triene-5,9-dione

Details

• Internal ID: c5e53db9-1108-458f-ba3e-4bb915963d1e
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 21-hydroxy-7,13,17,17,20-pentamethyl-4,8,12-trioxatetracyclo[11.9.0.03,7.03,11]docosa-10,15,19-triene-5,9-dione
• SMILES (Canonical): CC1=CCC(C=CCC2(C(CC1O)CC34C(=CC(=O)OC3(CC(=O)O4)C)O2)C)(C)C
• SMILES (Isomeric): CC1=CCC(C=CCC2(C(CC1O)CC34C(=CC(=O)OC3(CC(=O)O4)C)O2)C)(C)C
• InChI: InChI=1S/C24H32O6/c1-15-7-10-21(2,3)8-6-9-22(4)16(11-17(15)25)13-24-18(28-22)12-19(26)29-23(24,5)14-20(27)30-24/h6-8,12,16-17,25H,9-11,13-14H2,1-5H3
• InChI Key: FWDUNYAYYMYOQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 6
• 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	+	0.9866	98.66%
Caco-2	+	0.6416	64.16%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7917	79.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9651	96.51%
P-glycoprotein inhibitior	+	0.6655	66.55%
P-glycoprotein substrate	+	0.5145	51.45%
CYP3A4 substrate	+	0.6714	67.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.5767	57.67%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.9266	92.66%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.8867	88.67%
CYP2C8 inhibition	-	0.6041	60.41%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4523	45.23%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9303	93.03%
Skin irritation	+	0.5941	59.41%
Skin corrosion	-	0.8948	89.48%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7713	77.13%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7785	77.85%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5880	58.80%
Acute Oral Toxicity (c)	I	0.7116	71.16%
Estrogen receptor binding	+	0.8457	84.57%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	+	0.6690	66.90%
Glucocorticoid receptor binding	+	0.8464	84.64%
Aromatase binding	+	0.8030	80.30%
PPAR gamma	-	0.5356	53.56%
Honey bee toxicity	-	0.8231	82.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	96.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.08%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL1871	P10275	Androgen Receptor	85.13%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.34%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.86%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.84%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064872
• LOTUS: LTS0093531
• wikiData: Q104166842