5-(1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene)-2-methylpent-3-en-2-ol

Details

• Internal ID: b7fbbc9e-9166-4fdc-8246-7efa55f9c390
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 5-(1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene)-2-methylpent-3-en-2-ol
• InChI: InChI=1S/C22H34O4/c1-15-9-7-10-16(2)19-17(13-12-15)18(11-8-14-22(3,4)23)20(24-5)26-21(19)25-6/h8-9,11,14,17,19-21,23H,2,7,10,12-13H2,1,3-6H3
• InChI Key: FQSNNBZYQHKNDZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.7847	78.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5401	54.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.8872	88.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7881	78.81%
P-glycoprotein inhibitior	-	0.4811	48.11%
P-glycoprotein substrate	-	0.7062	70.62%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8217	82.17%
CYP3A4 inhibition	-	0.5222	52.22%
CYP2C9 inhibition	-	0.7857	78.57%
CYP2C19 inhibition	-	0.7202	72.02%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.5264	52.64%
CYP2C8 inhibition	+	0.6633	66.33%
CYP inhibitory promiscuity	-	0.9188	91.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9226	92.26%
Skin irritation	-	0.5647	56.47%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8149	81.49%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.6374	63.74%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6394	63.94%
Acute Oral Toxicity (c)	III	0.5646	56.46%
Estrogen receptor binding	+	0.6961	69.61%
Androgen receptor binding	-	0.5138	51.38%
Thyroid receptor binding	+	0.6921	69.21%
Glucocorticoid receptor binding	+	0.7233	72.33%
Aromatase binding	-	0.6583	65.83%
PPAR gamma	+	0.6189	61.89%
Honey bee toxicity	-	0.8318	83.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9822	98.22%

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	96.28%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.98%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	89.00%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.57%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.63%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.31%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.66%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.16%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL1871	P10275	Androgen Receptor	80.53%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.33%	97.14%
CHEMBL240	Q12809	HERG	80.01%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73746336
• LOTUS: LTS0140968
• wikiData: Q104999838