3,5,13-Trimethoxy-10-(methylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4,14-diol

Details

• Internal ID: 4e8b81d8-0de7-42e3-a7cf-c526997fbd1c
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3,5,13-trimethoxy-10-(methylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4,14-diol
• SMILES (Canonical): CNC1CCC2=CC(=C(C(=C2C3=CC(=C(C=C13)OC)O)OC)O)OC
• SMILES (Isomeric): CNC1CCC2=CC(=C(C(=C2C3=CC(=C(C=C13)OC)O)OC)O)OC
• InChI: InChI=1S/C19H23NO5/c1-20-13-6-5-10-7-16(24-3)18(22)19(25-4)17(10)12-8-14(21)15(23-2)9-11(12)13/h7-9,13,20-22H,5-6H2,1-4H3
• InChI Key: RVANSWLSLBNVGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₅
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.15762283 g/mol
• Topological Polar Surface Area (TPSA): 80.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8168	81.68%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Nucleus	0.7197	71.97%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8338	83.38%
P-glycoprotein substrate	+	0.5692	56.92%
CYP3A4 substrate	+	0.6469	64.69%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	+	0.7627	76.27%
CYP3A4 inhibition	-	0.7175	71.75%
CYP2C9 inhibition	-	0.9130	91.30%
CYP2C19 inhibition	-	0.8296	82.96%
CYP2D6 inhibition	-	0.8174	81.74%
CYP1A2 inhibition	-	0.8148	81.48%
CYP2C8 inhibition	+	0.8547	85.47%
CYP inhibitory promiscuity	-	0.7258	72.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8030	80.30%
Skin irritation	-	0.7407	74.07%
Skin corrosion	-	0.8990	89.90%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3836	38.36%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7300	73.00%
Acute Oral Toxicity (c)	III	0.5414	54.14%
Estrogen receptor binding	+	0.6472	64.72%
Androgen receptor binding	+	0.5892	58.92%
Thyroid receptor binding	+	0.8258	82.58%
Glucocorticoid receptor binding	+	0.7732	77.32%
Aromatase binding	-	0.6091	60.91%
PPAR gamma	+	0.6665	66.65%
Honey bee toxicity	-	0.8724	87.24%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5951	59.51%
Fish aquatic toxicity	+	0.8834	88.34%

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	98.66%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.18%	91.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.57%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.51%	93.03%
CHEMBL217	P14416	Dopamine D2 receptor	90.31%	95.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.68%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL3438	Q05513	Protein kinase C zeta	88.15%	88.48%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.31%	98.75%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.90%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.73%	99.17%
CHEMBL2056	P21728	Dopamine D1 receptor	86.11%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.69%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.33%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.42%	91.03%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.01%	95.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.12%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.04%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.03%	89.62%
CHEMBL4208	P20618	Proteasome component C5	80.97%	90.00%
CHEMBL5903	Q04771	Activin receptor type-1	80.85%	89.93%

Plants that contains it

• Colchicum decaisnei

Cross-Links

• PubChem: 10871676
• LOTUS: LTS0113630
• wikiData: Q105245924