10-Methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,8,10,12,15(20),16,18-nonaene-16,17-diol

Details

• Internal ID: fca79751-0803-4285-b830-f6938ac8a322
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 10-methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,8,10,12,15(20),16,18-nonaene-16,17-diol
• SMILES (Canonical): CC1(C=CC2=C3C4=CC5=C(C(=C(C=C5)O)O)C(C4=CC3=C(C=C2O1)OC)(C)C)C
• SMILES (Isomeric): CC1(C=CC2=C3C4=CC5=C(C(=C(C=C5)O)O)C(C4=CC3=C(C=C2O1)OC)(C)C)C
• InChI: InChI=1S/C25H24O4/c1-24(2)9-8-14-20(29-24)12-19(28-5)16-11-17-15(21(14)16)10-13-6-7-18(26)23(27)22(13)25(17,3)4/h6-12,26-27H,1-5H3
• InChI Key: MSVFTKIPPCKPJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.16745924 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 4
• 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	+	0.9765	97.65%
Caco-2	+	0.7013	70.13%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6934	69.34%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9762	97.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8448	84.48%
P-glycoprotein inhibitior	-	0.4498	44.98%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6344	63.44%
CYP2C9 substrate	+	0.7867	78.67%
CYP2D6 substrate	-	0.7153	71.53%
CYP3A4 inhibition	-	0.5562	55.62%
CYP2C9 inhibition	+	0.5908	59.08%
CYP2C19 inhibition	+	0.8497	84.97%
CYP2D6 inhibition	-	0.6699	66.99%
CYP1A2 inhibition	+	0.7005	70.05%
CYP2C8 inhibition	+	0.8027	80.27%
CYP inhibitory promiscuity	+	0.8196	81.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5074	50.74%
Eye corrosion	-	0.9884	98.84%
Eye irritation	+	0.8089	80.89%
Skin irritation	-	0.7448	74.48%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5648	56.48%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5612	56.12%
skin sensitisation	-	0.7627	76.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5953	59.53%
Acute Oral Toxicity (c)	III	0.5794	57.94%
Estrogen receptor binding	+	0.9585	95.85%
Androgen receptor binding	+	0.6138	61.38%
Thyroid receptor binding	+	0.8570	85.70%
Glucocorticoid receptor binding	+	0.7820	78.20%
Aromatase binding	+	0.8446	84.46%
PPAR gamma	+	0.8908	89.08%
Honey bee toxicity	-	0.8403	84.03%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9759	97.59%

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	99.66%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.45%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.52%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.97%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.47%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	86.49%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.03%	89.62%
CHEMBL2535	P11166	Glucose transporter	84.79%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.32%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.90%	94.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.52%	85.30%
CHEMBL3194	P02766	Transthyretin	82.13%	90.71%
CHEMBL2319	P06870	Kallikrein 1	81.75%	90.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.82%	100.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.80%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

• Artocarpus chama

Cross-Links

• PubChem: 16080292
• LOTUS: LTS0243248
• wikiData: Q105171453