(1S,6S,7S,13S,14S)-7-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-16-one

Details

• Internal ID: 78b2cc89-639d-4251-b51a-64a1a934b0ed
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: (1S,6S,7S,13S,14S)-7-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-16-one
• InChI: InChI=1S/C15H16O6/c1-6-5-18-9-8(6)10-12-15(21-12,13(17)19-10)4-3-7-14(2,20-7)11(9)16/h5,7,10-12,16H,3-4H2,1-2H3/t7?,10-,11-,12-,14+,15-/m0/s1
• InChI Key: ZKURBHMYZRLMSA-OAZPFYQZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 84.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9348	93.48%
Caco-2	+	0.5299	52.99%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7386	73.86%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9247	92.47%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9137	91.37%
P-glycoprotein inhibitior	-	0.8653	86.53%
P-glycoprotein substrate	-	0.7657	76.57%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	0.5860	58.60%
CYP2D6 substrate	-	0.7812	78.12%
CYP3A4 inhibition	-	0.8274	82.74%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	-	0.8250	82.50%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.6396	63.96%
CYP2C8 inhibition	-	0.7353	73.53%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5224	52.24%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9461	94.61%
Skin irritation	-	0.5917	59.17%
Skin corrosion	-	0.6976	69.76%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7934	79.34%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5856	58.56%
skin sensitisation	-	0.7813	78.13%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5264	52.64%
Acute Oral Toxicity (c)	III	0.3936	39.36%
Estrogen receptor binding	+	0.7833	78.33%
Androgen receptor binding	+	0.6797	67.97%
Thyroid receptor binding	+	0.5496	54.96%
Glucocorticoid receptor binding	+	0.7088	70.88%
Aromatase binding	-	0.5748	57.48%
PPAR gamma	+	0.6942	69.42%
Honey bee toxicity	-	0.8776	87.76%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6705	67.05%

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	94.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.92%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.86%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.05%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.85%	93.04%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.83%	93.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.03%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.62%	97.14%

Plants that contains it

• Neolitsea parvigemma

Cross-Links

• PubChem: 101713196
• LOTUS: LTS0227102
• wikiData: Q105378754