Gymnasterkoreayne A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	df859d7f-0c2d-4d5f-9213-488e2baba297
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name	(E,3R)-dec-8-en-4,6-diyne-1,3-diol
SMILES (Canonical)	CC=CC#CC#CC(CCO)O
SMILES (Isomeric)	C/C=C/C#CC#C[C@@H](CCO)O
InChI	InChI=1S/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s1
InChI Key	ZIRUVVYZSHKYCQ-PBKGFPTLSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
Exact Mass	164.083729621 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	0.90
Atomic LogP (AlogP)	0.31
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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CHEMBL463634

Dec-8-ene-4,6-diyne-1,3-diol

BDBM50379288

(8E)-dec-8-ene-4,6-diyne-1,3-diol

8-decene-4,6-diyne-1,3-diol, (3R,8E)-

InChI=1/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9503	95.03%
Caco-2	-	0.7653	76.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5145	51.45%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.8886	88.86%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.8676	86.76%
CYP3A4 substrate	-	0.6126	61.26%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.7828	78.28%
CYP3A4 inhibition	-	0.7814	78.14%
CYP2C9 inhibition	-	0.8739	87.39%
CYP2C19 inhibition	-	0.8267	82.67%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.5548	55.48%
CYP2C8 inhibition	-	0.9636	96.36%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	+	0.4899	48.99%
Eye irritation	-	0.6847	68.47%
Skin irritation	+	0.6187	61.87%
Skin corrosion	-	0.5486	54.86%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4775	47.75%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5010	50.10%
skin sensitisation	-	0.7248	72.48%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5546	55.46%
Acute Oral Toxicity (c)	II	0.3454	34.54%
Estrogen receptor binding	-	0.8688	86.88%
Androgen receptor binding	-	0.7723	77.23%
Thyroid receptor binding	-	0.5381	53.81%
Glucocorticoid receptor binding	-	0.5156	51.56%
Aromatase binding	-	0.7057	70.57%
PPAR gamma	-	0.6289	62.89%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8468	84.68%
Fish aquatic toxicity	-	0.9670	96.70%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	87.71%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.93%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.89%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.63%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	81.01%	87.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.