Colletochlorin G

Details

• Internal ID: 0277d174-a3f6-4649-bd51-e026dbb242a5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 8-chloro-2,2,7-trimethyl-3,4-dihydrochromene-3,5-diol
• InChI: InChI=1S/C12H15ClO3/c1-6-4-8(14)7-5-9(15)12(2,3)16-11(7)10(6)13/h4,9,14-15H,5H2,1-3H3
• InChI Key: FMIVJCUEUUSEGG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅ClO₃
• Molecular Weight: 242.70 g/mol
• Exact Mass: 242.0709720 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6223	62.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5940	59.40%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8109	81.09%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.8786	87.86%
CYP3A4 substrate	+	0.5668	56.68%
CYP2C9 substrate	-	0.7597	75.97%
CYP2D6 substrate	+	0.4548	45.48%
CYP3A4 inhibition	-	0.9765	97.65%
CYP2C9 inhibition	-	0.7154	71.54%
CYP2C19 inhibition	-	0.6786	67.86%
CYP2D6 inhibition	-	0.8908	89.08%
CYP1A2 inhibition	-	0.6868	68.68%
CYP2C8 inhibition	-	0.5823	58.23%
CYP inhibitory promiscuity	-	0.6660	66.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8149	81.49%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8254	82.54%
Skin irritation	-	0.6330	63.30%
Skin corrosion	-	0.8798	87.98%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5598	55.98%
Micronuclear	-	0.6382	63.82%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6932	69.32%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4519	45.19%
Acute Oral Toxicity (c)	III	0.5649	56.49%
Estrogen receptor binding	+	0.6018	60.18%
Androgen receptor binding	+	0.5295	52.95%
Thyroid receptor binding	-	0.4943	49.43%
Glucocorticoid receptor binding	+	0.6860	68.60%
Aromatase binding	-	0.7167	71.67%
PPAR gamma	+	0.7762	77.62%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9162	91.62%

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	99.27%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.63%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.47%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.86%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.79%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.49%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	82.03%	83.82%
CHEMBL4208	P20618	Proteasome component C5	81.97%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.66%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.19%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.30%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590219
• LOTUS: LTS0205933
• wikiData: Q104166528