7,11,15-Trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaene-9,17-dione

Details

• Internal ID: 19e5c217-8d3d-4656-9441-e9c44af03459
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 7,11,15-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaene-9,17-dione
• InChI: InChI=1S/C20H14O5/c21-12-3-1-2-9-17(12)15(24)8-20(25)11-5-7-14(23)18-13(22)6-4-10(16(11)18)19(9)20/h1-3,5,7,21,23,25H,4,6,8H2
• InChI Key: SKSDIVKAMYSIIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₅
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.08412354 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 5
• 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	+	0.9926	99.26%
Caco-2	-	0.5822	58.22%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8654	86.54%
OATP2B1 inhibitior	-	0.5566	55.66%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8319	83.19%
BSEP inhibitior	-	0.7066	70.66%
P-glycoprotein inhibitior	-	0.9170	91.70%
P-glycoprotein substrate	-	0.7927	79.27%
CYP3A4 substrate	+	0.5604	56.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8187	81.87%
CYP3A4 inhibition	-	0.8581	85.81%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6307	63.07%
CYP2D6 inhibition	-	0.7894	78.94%
CYP1A2 inhibition	+	0.6564	65.64%
CYP2C8 inhibition	-	0.7419	74.19%
CYP inhibitory promiscuity	-	0.7083	70.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4278	42.78%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.7389	73.89%
Skin irritation	-	0.6438	64.38%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8752	87.52%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.7313	73.13%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.8145	81.45%
Acute Oral Toxicity (c)	III	0.4413	44.13%
Estrogen receptor binding	+	0.7797	77.97%
Androgen receptor binding	+	0.5491	54.91%
Thyroid receptor binding	-	0.7027	70.27%
Glucocorticoid receptor binding	+	0.7923	79.23%
Aromatase binding	-	0.5359	53.59%
PPAR gamma	+	0.8659	86.59%
Honey bee toxicity	-	0.8940	89.40%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	98.22%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.99%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.49%	99.15%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.63%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	88.98%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.52%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.56%	93.03%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.08%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.29%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.95%	96.12%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065517
• LOTUS: LTS0036019
• wikiData: Q104197390