Colletotrichone C

Details

• Internal ID: 6260004a-a823-4911-b0e0-996727b766a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
• SMILES (Canonical): CCC(C)C(=O)C1C2C3COC(=CC3=CC(=O)C2(OC1=O)C)C
• SMILES (Isomeric): CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C
• InChI: InChI=1S/C18H22O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-7,9,12,14-15H,5,8H2,1-4H3/t9-,12+,14-,15+,18-/m0/s1
• InChI Key: RULUWZZSXPWTCW-XENVASCMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL4458256

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.8407	84.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6808	68.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8177	81.77%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5758	57.58%
P-glycoprotein inhibitior	-	0.6467	64.67%
P-glycoprotein substrate	-	0.5865	58.65%
CYP3A4 substrate	+	0.5555	55.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.6155	61.55%
CYP2C9 inhibition	-	0.7672	76.72%
CYP2C19 inhibition	-	0.7814	78.14%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	-	0.6203	62.03%
CYP2C8 inhibition	-	0.8244	82.44%
CYP inhibitory promiscuity	-	0.5164	51.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4318	43.18%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9497	94.97%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3689	36.89%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	-	0.7400	74.00%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7444	74.44%
Acute Oral Toxicity (c)	III	0.6653	66.53%
Estrogen receptor binding	+	0.7245	72.45%
Androgen receptor binding	+	0.7524	75.24%
Thyroid receptor binding	-	0.5774	57.74%
Glucocorticoid receptor binding	+	0.6077	60.77%
Aromatase binding	-	0.6784	67.84%
PPAR gamma	+	0.5553	55.53%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9868	98.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.74%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.48%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.93%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.45%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.06%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.03%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.51%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.57%	97.09%

Plants that contains it

• Drosera gigantea
• Drosera whittakeri
• Nepenthes rafflesiana

Cross-Links

• PubChem: 139589599
• LOTUS: LTS0117851
• wikiData: Q105366372