Colletochlorin H

Details

• Internal ID: 0b45f0b6-ac5d-4752-94d2-1e7a5eb175f7
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 8-chloro-1,1,7-trimethyl-3,4-dihydroisochromene-3,5-diol
• SMILES (Canonical): CC1=CC(=C2CC(OC(C2=C1Cl)(C)C)O)O
• SMILES (Isomeric): CC1=CC(=C2CC(OC(C2=C1Cl)(C)C)O)O
• InChI: InChI=1S/C12H15ClO3/c1-6-4-8(14)7-5-9(15)16-12(2,3)10(7)11(6)13/h4,9,14-15H,5H2,1-3H3
• InChI Key: NBSARYVOSBQHCS-UHFFFAOYSA-N
• Popularity: 0 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: 2.30
• Atomic LogP (AlogP): 2.48
• 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	+	0.9924	99.24%
Caco-2	-	0.6013	60.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6367	63.67%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9080	90.80%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.8829	88.29%
CYP3A4 substrate	+	0.5644	56.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6908	69.08%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.6473	64.73%
CYP2C19 inhibition	-	0.8220	82.20%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.7819	78.19%
CYP2C8 inhibition	-	0.6796	67.96%
CYP inhibitory promiscuity	-	0.7798	77.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7595	75.95%
Carcinogenicity (trinary)	Non-required	0.4721	47.21%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8689	86.89%
Skin irritation	-	0.6409	64.09%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6011	60.11%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6958	69.58%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6186	61.86%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	-	0.5701	57.01%
Androgen receptor binding	-	0.5256	52.56%
Thyroid receptor binding	-	0.5055	50.55%
Glucocorticoid receptor binding	-	0.5231	52.31%
Aromatase binding	-	0.7405	74.05%
PPAR gamma	+	0.5887	58.87%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9423	94.23%

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	98.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.43%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.58%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.30%	86.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.21%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.96%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.96%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.28%	85.11%
CHEMBL1951	P21397	Monoamine oxidase A	83.07%	91.49%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.63%	85.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.05%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.84%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.45%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.03%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590218
• LOTUS: LTS0062251
• wikiData: Q104172270