6-Hydroxychrolactomycin

Details

• Internal ID: 8e770a77-e077-4294-a24b-eeb065e42500
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,3S,6S,10R,11S,12R,13R,16S,19S)-11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
• InChI: InChI=1S/C24H32O8/c1-11-7-6-8-15-9-16(20(27)28)12(2)10-23(15)21-24(30-5,22(29)32-23)19(26)14(4)18(31-21)13(3)17(11)25/h9,11-13,15,17-18,21,25H,4,6-8,10H2,1-3,5H3,(H,27,28)/t11-,12+,13-,15+,17+,18-,21+,23+,24-/m1/s1
• InChI Key: BVDAICNRBGQEJT-PDPGWTCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₈
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20971797 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Rel-6-Hydroxychrolactomycin
• CHEMBL2164967

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	-	0.5500	55.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7768	77.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	-	0.2771	27.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5874	58.74%
BSEP inhibitior	-	0.6006	60.06%
P-glycoprotein inhibitior	-	0.4852	48.52%
P-glycoprotein substrate	-	0.5936	59.36%
CYP3A4 substrate	+	0.6572	65.72%
CYP2C9 substrate	-	0.8045	80.45%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.7663	76.63%
CYP2C9 inhibition	-	0.8923	89.23%
CYP2C19 inhibition	-	0.8865	88.65%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.6909	69.09%
CYP2C8 inhibition	+	0.5693	56.93%
CYP inhibitory promiscuity	-	0.9276	92.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4967	49.67%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9374	93.74%
Skin irritation	+	0.5236	52.36%
Skin corrosion	-	0.9077	90.77%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5642	56.42%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5353	53.53%
skin sensitisation	-	0.8552	85.52%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7299	72.99%
Acute Oral Toxicity (c)	I	0.5438	54.38%
Estrogen receptor binding	+	0.8049	80.49%
Androgen receptor binding	+	0.6854	68.54%
Thyroid receptor binding	+	0.5654	56.54%
Glucocorticoid receptor binding	+	0.8354	83.54%
Aromatase binding	+	0.6952	69.52%
PPAR gamma	+	0.6214	62.14%
Honey bee toxicity	-	0.8029	80.29%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9884	98.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.45%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	86.20%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.33%	97.14%
CHEMBL4208	P20618	Proteasome component C5	83.84%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.40%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71449768
• LOTUS: LTS0227295
• wikiData: Q104946458