4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol

Details

• Internal ID: 8851373b-8eea-4083-80be-25aa77766465
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
• InChI: InChI=1S/C20H30O4/c1-13-7-8-17-15(6-5-9-20(3,4)23)12-24-19(22)18(17)14(2)11-16(21)10-13/h5-6,9-10,16-19,21-23H,2,7-8,11-12H2,1,3-4H3
• InChI Key: HGDULVKIUOELKF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9667	96.67%
Caco-2	+	0.6198	61.98%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.8924	89.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	-	0.5142	51.42%
P-glycoprotein inhibitior	-	0.8382	83.82%
P-glycoprotein substrate	-	0.7485	74.85%
CYP3A4 substrate	+	0.6182	61.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8179	81.79%
CYP3A4 inhibition	-	0.7409	74.09%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.8047	80.47%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.6911	69.11%
CYP2C8 inhibition	+	0.5510	55.10%
CYP inhibitory promiscuity	-	0.9552	95.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6898	68.98%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9730	97.30%
Skin irritation	-	0.6421	64.21%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6468	64.68%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6659	66.59%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5531	55.31%
Acute Oral Toxicity (c)	III	0.6952	69.52%
Estrogen receptor binding	+	0.6394	63.94%
Androgen receptor binding	+	0.5593	55.93%
Thyroid receptor binding	+	0.7030	70.30%
Glucocorticoid receptor binding	+	0.7040	70.40%
Aromatase binding	-	0.6607	66.07%
PPAR gamma	+	0.5851	58.51%
Honey bee toxicity	-	0.8499	84.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9590	95.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1977	P11473	Vitamin D receptor	94.61%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.62%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.49%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.92%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.52%	92.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.85%	93.56%
CHEMBL2581	P07339	Cathepsin D	81.88%	98.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.69%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73799051
• LOTUS: LTS0134501
• wikiData: Q105027703