Tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),9,11,14(18),15-octaene-3,8,17-triol

Details

• Internal ID: 005ffc64-db02-4cfc-b4ba-49ee5548f5b7
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls
• IUPAC Name: tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),9,11,14(18),15-octaene-3,8,17-triol
• InChI: InChI=1S/C19H18O3/c20-15-5-3-1-2-4-13-6-8-18(21)16(11-13)17-12-14(10-15)7-9-19(17)22/h1-3,5-9,11-12,15,20-22H,4,10H2
• InChI Key: ZLHQAQAEJDNRMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₃
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.125594432 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	-	0.7475	74.75%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6706	67.06%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7445	74.45%
P-glycoprotein inhibitior	-	0.7498	74.98%
P-glycoprotein substrate	-	0.8219	82.19%
CYP3A4 substrate	-	0.5202	52.02%
CYP2C9 substrate	-	0.6033	60.33%
CYP2D6 substrate	-	0.6585	65.85%
CYP3A4 inhibition	-	0.7408	74.08%
CYP2C9 inhibition	+	0.5610	56.10%
CYP2C19 inhibition	+	0.7170	71.70%
CYP2D6 inhibition	-	0.7989	79.89%
CYP1A2 inhibition	+	0.8654	86.54%
CYP2C8 inhibition	-	0.8204	82.04%
CYP inhibitory promiscuity	+	0.5990	59.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7742	77.42%
Carcinogenicity (trinary)	Warning	0.4647	46.47%
Eye corrosion	-	0.9860	98.60%
Eye irritation	+	0.7225	72.25%
Skin irritation	+	0.6003	60.03%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7826	78.26%
Micronuclear	-	0.5092	50.92%
Hepatotoxicity	+	0.5253	52.53%
skin sensitisation	+	0.8359	83.59%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6656	66.56%
Acute Oral Toxicity (c)	III	0.6336	63.36%
Estrogen receptor binding	+	0.7381	73.81%
Androgen receptor binding	+	0.7627	76.27%
Thyroid receptor binding	+	0.6765	67.65%
Glucocorticoid receptor binding	+	0.8446	84.46%
Aromatase binding	+	0.8618	86.18%
PPAR gamma	+	0.9606	96.06%
Honey bee toxicity	-	0.8704	87.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9452	94.52%

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	96.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.49%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.06%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.38%	92.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.01%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.90%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.30%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.08%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%

Plants that contains it

• Cymodocea nodosa

Cross-Links

• PubChem: 72979131
• LOTUS: LTS0221280
• wikiData: Q105378894