Collimonin A

Details

• Internal ID: 5e4c3384-91cc-474b-b8ba-da473b7bb464
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5S)-5-[(R)-hydroxy-[(2S,3S)-3-[(Z,1R)-1-hydroxynon-2-en-4,6,8-triynyl]oxiran-2-yl]methyl]oxolan-2-one
• SMILES (Canonical): C#CC#CC#CC=CC(C1C(O1)C(C2CCC(=O)O2)O)O
• SMILES (Isomeric): C#CC#CC#C/C=C\[C@H]([C@H]1[C@@H](O1)[C@@H]([C@@H]2CCC(=O)O2)O)O
• InChI: InChI=1S/C16H14O5/c1-2-3-4-5-6-7-8-11(17)15-16(21-15)14(19)12-9-10-13(18)20-12/h1,7-8,11-12,14-17,19H,9-10H2/b8-7-/t11-,12+,14-,15+,16+/m1/s1
• InChI Key: WXWUUBHVPFQANA-HVBFKWMQSA-N
• Popularity: 1 reference 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): 79.30 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.62
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8063	80.63%
Caco-2	-	0.7435	74.35%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7579	75.79%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8742	87.42%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9700	97.00%
P-glycoprotein inhibitior	-	0.8718	87.18%
P-glycoprotein substrate	-	0.8466	84.66%
CYP3A4 substrate	+	0.5470	54.70%
CYP2C9 substrate	-	0.6523	65.23%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.8540	85.40%
CYP2C9 inhibition	-	0.8655	86.55%
CYP2C19 inhibition	-	0.8236	82.36%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	-	0.7961	79.61%
CYP2C8 inhibition	-	0.7969	79.69%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Danger	0.4468	44.68%
Eye corrosion	-	0.8997	89.97%
Eye irritation	-	0.9505	95.05%
Skin irritation	-	0.6317	63.17%
Skin corrosion	-	0.7506	75.06%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5777	57.77%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5376	53.76%
Acute Oral Toxicity (c)	III	0.3607	36.07%
Estrogen receptor binding	+	0.6555	65.55%
Androgen receptor binding	-	0.7604	76.04%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	+	0.7721	77.21%
Aromatase binding	-	0.5695	56.95%
PPAR gamma	+	0.5337	53.37%
Honey bee toxicity	-	0.6978	69.78%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5890	58.90%

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	93.31%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.78%	91.49%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.73%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.80%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.22%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.81%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.94%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591150
• LOTUS: LTS0191754
• wikiData: Q105321827