Colletol

Details

• Internal ID: 30459e21-69b1-40b2-b06f-b00f0167f8a3
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,6R,9E,12S,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
• SMILES (Canonical): CC1CC=CC(=O)OC(CC(CC=CC(=O)O1)O)C
• SMILES (Isomeric): C[C@@H]1C/C=C/C(=O)O[C@@H](C[C@H](C/C=C/C(=O)O1)O)C
• InChI: InChI=1S/C14H20O5/c1-10-5-3-7-14(17)19-11(2)9-12(15)6-4-8-13(16)18-10/h3-4,7-8,10-12,15H,5-6,9H2,1-2H3/b7-3+,8-4+/t10-,11-,12+/m1/s1
• InChI Key: YWQZBDUTAGUPGW-VGAGTADTSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (3E,6R,9E,12S,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9684	96.84%
Caco-2	+	0.5738	57.38%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6240	62.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8756	87.56%
P-glycoprotein inhibitior	-	0.9502	95.02%
P-glycoprotein substrate	-	0.9056	90.56%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.8206	82.06%
CYP2C9 inhibition	-	0.9460	94.60%
CYP2C19 inhibition	-	0.9602	96.02%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9227	92.27%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.5495	54.95%
Eye corrosion	-	0.8289	82.89%
Eye irritation	-	0.7797	77.97%
Skin irritation	-	0.5958	59.58%
Skin corrosion	-	0.7833	78.33%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5759	57.59%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6263	62.63%
skin sensitisation	-	0.7684	76.84%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5695	56.95%
Acute Oral Toxicity (c)	III	0.4907	49.07%
Estrogen receptor binding	-	0.7106	71.06%
Androgen receptor binding	-	0.7689	76.89%
Thyroid receptor binding	-	0.7518	75.18%
Glucocorticoid receptor binding	-	0.4701	47.01%
Aromatase binding	-	0.6674	66.74%
PPAR gamma	-	0.8046	80.46%
Honey bee toxicity	-	0.9171	91.71%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.4739	47.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	84.31%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.04%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.61%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.90%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.79%	96.09%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 11032864
• NPASS: NPC253331