Colletotrichine A

Details

• Internal ID: 58a9f34c-b965-4b49-ab7f-f73cd8414de0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2S,4S,5S)-1,5-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
• InChI: InChI=1S/C15H22O3/c1-9(2)7-12-13(16)11(4)15(18)8-14(12,17)6-5-10(15)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12-,14-,15-/m1/s1
• InChI Key: XMSUMOLPNNGWLR-QHSBEEBCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6242	62.42%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7076	70.76%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.8213	82.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9100	91.00%
P-glycoprotein inhibitior	-	0.9366	93.66%
P-glycoprotein substrate	-	0.8988	89.88%
CYP3A4 substrate	+	0.5429	54.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8227	82.27%
CYP3A4 inhibition	-	0.7921	79.21%
CYP2C9 inhibition	-	0.7621	76.21%
CYP2C19 inhibition	-	0.7326	73.26%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.8644	86.44%
CYP2C8 inhibition	-	0.9410	94.10%
CYP inhibitory promiscuity	-	0.8390	83.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5878	58.78%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.6236	62.36%
Skin irritation	+	0.5199	51.99%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7514	75.14%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6054	60.54%
skin sensitisation	+	0.4763	47.63%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5318	53.18%
Acute Oral Toxicity (c)	I	0.5931	59.31%
Estrogen receptor binding	-	0.5558	55.58%
Androgen receptor binding	+	0.6248	62.48%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4929	49.29%
Aromatase binding	-	0.5542	55.42%
PPAR gamma	-	0.4834	48.34%
Honey bee toxicity	-	0.7089	70.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9875	98.75%

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	94.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.24%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.25%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.11%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591684
• LOTUS: LTS0215525
• wikiData: Q105331407