Gummiferol

Details

• Internal ID: 9352d873-ca20-4053-874b-66807aa8a3ca
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
• InChI: InChI=1S/C16H14O5/c1-12(18)19-11-7-9-14-16(21-14)15-13(20-15)8-5-3-2-4-6-10-17/h7,9,13-17H,10-11H2,1H3/b9-7+
• InChI Key: CVFDUGAXSFOYQC-VQHVLOKHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
• 8,9,10,11-diepoxy-14-acetoxy-12E-tetradecen-2,4,6-triyn-1-ol
• ((E)-3-(3-(3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl)oxiran-2-yl)prop-2-enyl) acetate
• RefChem:144780
• 8,9,10,11-diepoxy-14-acetoxy-tetradeca-12E-en-2,4,6-triyn-1-ol
• CHEMBL454854
• CHEBI:165515
• LMFA05000014

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8967	89.67%
Caco-2	-	0.6797	67.97%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7614	76.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7509	75.09%
P-glycoprotein inhibitior	-	0.8449	84.49%
P-glycoprotein substrate	-	0.8902	89.02%
CYP3A4 substrate	+	0.5599	55.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.8303	83.03%
CYP2C19 inhibition	-	0.8099	80.99%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.7746	77.46%
CYP2C8 inhibition	-	0.7386	73.86%
CYP inhibitory promiscuity	-	0.7820	78.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.6243	62.43%
Eye corrosion	-	0.9284	92.84%
Eye irritation	-	0.9185	91.85%
Skin irritation	-	0.5798	57.98%
Skin corrosion	-	0.8343	83.43%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7217	72.17%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6029	60.29%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7924	79.24%
Acute Oral Toxicity (c)	III	0.4339	43.39%
Estrogen receptor binding	+	0.5952	59.52%
Androgen receptor binding	-	0.6662	66.62%
Thyroid receptor binding	-	0.5620	56.20%
Glucocorticoid receptor binding	+	0.6930	69.30%
Aromatase binding	+	0.6290	62.90%
PPAR gamma	+	0.6918	69.18%
Honey bee toxicity	-	0.7900	79.00%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.6545	65.45%

Targets

Proven Targets:

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	96.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.65%	97.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.28%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.66%	91.19%

Plants that contains it

• Adenia gummifera

Cross-Links

• PubChem: 5283268
• LOTUS: LTS0042735
• wikiData: Q104970712