Acremine M

Details

• Internal ID: 5322aab1-83b2-494d-86b9-7d239311f1b5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one
• SMILES (Canonical): CC1(C(C(C2=CC(=O)C3(C(C2(O1)O)O3)C)O)O)C
• SMILES (Isomeric): C[C@]12[C@H](O1)[C@]3(C(=CC2=O)[C@H]([C@@H](C(O3)(C)C)O)O)O
• InChI: InChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3/t7-,8+,9+,11+,12-/m1/s1
• InChI Key: HXCWQQKTPFIZQP-RNFDAIKLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -1.13
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9133	91.33%
Caco-2	-	0.8090	80.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6535	65.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9234	92.34%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8882	88.82%
P-glycoprotein inhibitior	-	0.9072	90.72%
P-glycoprotein substrate	-	0.8987	89.87%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	0.7918	79.18%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.8376	83.76%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	-	0.9206	92.06%
CYP inhibitory promiscuity	-	0.8240	82.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4732	47.32%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9408	94.08%
Skin irritation	-	0.5837	58.37%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.9169	91.69%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5094	50.94%
skin sensitisation	-	0.7183	71.83%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6475	64.75%
Acute Oral Toxicity (c)	III	0.4652	46.52%
Estrogen receptor binding	+	0.6793	67.93%
Androgen receptor binding	-	0.5931	59.31%
Thyroid receptor binding	+	0.6586	65.86%
Glucocorticoid receptor binding	+	0.7496	74.96%
Aromatase binding	-	0.5307	53.07%
PPAR gamma	+	0.5972	59.72%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9022	90.22%

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	92.63%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.86%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25214163
• LOTUS: LTS0253700
• wikiData: Q77479649