Mycosinol

Details

• Internal ID: 60b29e06-a6aa-4c18-9144-ba40f9a28d03
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-ol
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)C(C=CO2)O
• SMILES (Isomeric): CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O
• InChI: InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+
• InChI Key: FZRGCIPZQGXDCM-IZZDOVSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₃
• Molecular Weight: 214.22 g/mol
• Exact Mass: 214.062994177 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 111768-19-5
• CHEBI:7038
• C08455
• NSC653382
• (2E)-2-Hexa-2,4-diynylidene-1,6-dioxaspiro(4.4)nona-3,7-dien-9-ol
• (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-ol
• (E)-7-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-ol
• AC1NQY4E
• CHEMBL1968944
• NSC-653382
• Q27107429

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	+	0.5571	55.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5639	56.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9199	91.99%
P-glycoprotein inhibitior	-	0.9487	94.87%
P-glycoprotein substrate	-	0.8165	81.65%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	0.6188	61.88%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.9338	93.38%
CYP2C19 inhibition	-	0.8854	88.54%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.7206	72.06%
CYP2C8 inhibition	-	0.8259	82.59%
CYP inhibitory promiscuity	-	0.8143	81.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.4275	42.75%
Eye corrosion	-	0.7102	71.02%
Eye irritation	-	0.5907	59.07%
Skin irritation	+	0.5337	53.37%
Skin corrosion	-	0.7005	70.05%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7519	75.19%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.6648	66.48%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6178	61.78%
Acute Oral Toxicity (c)	III	0.5060	50.60%
Estrogen receptor binding	-	0.4865	48.65%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6078	60.78%
Glucocorticoid receptor binding	+	0.6482	64.82%
Aromatase binding	+	0.6207	62.07%
PPAR gamma	+	0.6222	62.22%
Honey bee toxicity	-	0.8194	81.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.5585	55.85%

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	92.53%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.75%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	88.07%	90.17%

Plants that contains it

• Coleostephus myconis
• Coleostephus myconis
• Panax ginseng

Cross-Links

• PubChem: 5281153
• NPASS: NPC90463
• LOTUS: LTS0159009
• wikiData: Q27107429