Mycorrhizin B1

Details

• Internal ID: cb6e937d-0fed-4f2f-b81d-c350f50996fe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1aR,3aS,7aS)-5-[(Z)-1-bromoprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione
• SMILES (Canonical): CC=C(C1=CC(=O)C23CC2C(OC3(C1=O)O)(C)C)Br
• SMILES (Isomeric): C/C=C(/C1=CC(=O)[C@]23C[C@H]2C(O[C@@]3(C1=O)O)(C)C)\Br
• InChI: InChI=1S/C14H15BrO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m0/s1
• InChI Key: RKJJPBKKHSHSSQ-NMACGQAHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅BrO₄
• Molecular Weight: 327.17 g/mol
• Exact Mass: 326.01537 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.6334	63.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6186	61.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9221	92.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8303	83.03%
P-glycoprotein inhibitior	-	0.9423	94.23%
P-glycoprotein substrate	-	0.8962	89.62%
CYP3A4 substrate	+	0.5473	54.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.8660	86.60%
CYP2C9 inhibition	-	0.7088	70.88%
CYP2C19 inhibition	-	0.7369	73.69%
CYP2D6 inhibition	-	0.9066	90.66%
CYP1A2 inhibition	-	0.7893	78.93%
CYP2C8 inhibition	-	0.8560	85.60%
CYP inhibitory promiscuity	-	0.7116	71.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9459	94.59%
Carcinogenicity (trinary)	Danger	0.5153	51.53%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6200	62.00%
Skin corrosion	-	0.8738	87.38%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6825	68.25%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.7248	72.48%
skin sensitisation	-	0.7081	70.81%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7217	72.17%
Acute Oral Toxicity (c)	III	0.4532	45.32%
Estrogen receptor binding	+	0.8220	82.20%
Androgen receptor binding	+	0.6875	68.75%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	+	0.5664	56.64%
Aromatase binding	+	0.6001	60.01%
PPAR gamma	+	0.8806	88.06%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	96.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.68%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.60%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	83.99%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.71%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.69%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.31%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10336539
• LOTUS: LTS0089404
• wikiData: Q75067766