Biatriosporin M

Details

• Internal ID: 87c3b9d7-52bd-4274-b9b2-24002999a588
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
• SMILES (Canonical): CC1CC2C(C=CC(=C2C(=O)O1)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H](C=CC(=C2C(=O)O1)O)O
• InChI: InChI=1S/C10H12O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5-7,11-12H,4H2,1H3/t5-,6-,7-/m1/s1
• InChI Key: LILRKZYCRFCTHF-FSDSQADBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL3924958

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	-	0.8753	87.53%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6219	62.19%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9832	98.32%
P-glycoprotein inhibitior	-	0.9711	97.11%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.5408	54.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8880	88.80%
CYP3A4 inhibition	-	0.7067	70.67%
CYP2C9 inhibition	-	0.7640	76.40%
CYP2C19 inhibition	-	0.7771	77.71%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	-	0.6645	66.45%
CYP2C8 inhibition	-	0.9760	97.60%
CYP inhibitory promiscuity	-	0.8049	80.49%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.4413	44.13%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.6382	63.82%
Skin irritation	-	0.5591	55.91%
Skin corrosion	-	0.9073	90.73%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7839	78.39%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.8533	85.33%
skin sensitisation	-	0.7679	76.79%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5920	59.20%
Acute Oral Toxicity (c)	I	0.3801	38.01%
Estrogen receptor binding	-	0.8779	87.79%
Androgen receptor binding	-	0.6769	67.69%
Thyroid receptor binding	-	0.7258	72.58%
Glucocorticoid receptor binding	-	0.6971	69.71%
Aromatase binding	-	0.9429	94.29%
PPAR gamma	-	0.7492	74.92%
Honey bee toxicity	-	0.8917	89.17%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8290	82.90%

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	95.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.74%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.69%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.89%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.92%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.65%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132523654
• LOTUS: LTS0100090
• wikiData: Q105152265