5,10,13,14,15-Pentahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.01,5.04,9.012,17]nonadeca-16,18-dien-7-one

Details

• Internal ID: 6e020380-01ef-4a14-98fe-8fc340a7f945
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 5,10,13,14,15-pentahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.01,5.04,9.012,17]nonadeca-16,18-dien-7-one
• InChI: InChI=1S/C20H26O8/c1-8-9-4-5-19-7-27-18(3)16(28-10(21)6-20(18,19)26)13(24)14(19)17(9,2)15(25)12(23)11(8)22/h4-5,11-16,22-26H,6-7H2,1-3H3
• InChI Key: NVSKOPOJFIHRFD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₈
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.16276778 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -1.21
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9324	93.24%
Caco-2	-	0.7385	73.85%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7489	74.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8749	87.49%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6799	67.99%
P-glycoprotein inhibitior	-	0.8303	83.03%
P-glycoprotein substrate	-	0.5576	55.76%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.9191	91.91%
CYP2C19 inhibition	-	0.9191	91.91%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8931	89.31%
CYP2C8 inhibition	-	0.8206	82.06%
CYP inhibitory promiscuity	-	0.9625	96.25%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5348	53.48%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9574	95.74%
Skin irritation	-	0.5233	52.33%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6921	69.21%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8531	85.31%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4857	48.57%
Acute Oral Toxicity (c)	III	0.4442	44.42%
Estrogen receptor binding	+	0.7950	79.50%
Androgen receptor binding	+	0.6869	68.69%
Thyroid receptor binding	+	0.6388	63.88%
Glucocorticoid receptor binding	+	0.6437	64.37%
Aromatase binding	+	0.6594	65.94%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8452	84.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9616	96.16%

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	93.09%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.48%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	89.30%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.32%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.59%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.77%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.40%	99.23%
CHEMBL325	Q13547	Histone deacetylase 1	81.27%	95.92%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.79%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%

Plants that contains it

• Samadera indica

Cross-Links

• PubChem: 162883100
• LOTUS: LTS0244115
• wikiData: Q105186388