Cheritamine

Details

• Internal ID: 4d647729-bcfe-4fc6-a0ce-d7328eb3b520
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide
• SMILES (Canonical): CCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C21
• SMILES (Isomeric): CCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C21
• InChI: InChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-
• InChI Key: LXLNMBSRXCWRHE-WAYWQWQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈N₂O
• Molecular Weight: 593.00 g/mol
• Exact Mass: 592.53316480 g/mol
• Topological Polar Surface Area (TPSA): 44.90 Ų
• XlogP: 15.80
• Atomic LogP (AlogP): 12.55
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 30

Synonyms

• Nb-(25-Triacontenoyl)tryptamine
• DTXSID401225411
• (25Z)-N-[2-(1H-Indol-3-yl)ethyl]-25-triacontenamide
• N-[(Z)-1-Oxo-25-triacontene-1-yl]-1H-indole-3-ethaneamine
• 223696-37-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8179	81.79%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.3521	35.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9140	91.40%
P-glycoprotein inhibitior	+	0.6597	65.97%
P-glycoprotein substrate	+	0.6061	60.61%
CYP3A4 substrate	+	0.5818	58.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	+	0.6034	60.34%
CYP2C9 inhibition	-	0.8617	86.17%
CYP2C19 inhibition	+	0.6767	67.67%
CYP2D6 inhibition	-	0.7969	79.69%
CYP1A2 inhibition	+	0.8365	83.65%
CYP2C8 inhibition	+	0.5224	52.24%
CYP inhibitory promiscuity	+	0.6597	65.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7075	70.75%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8719	87.19%
Skin irritation	-	0.8102	81.02%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7148	71.48%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.7318	73.18%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8119	81.19%
Acute Oral Toxicity (c)	III	0.6367	63.67%
Estrogen receptor binding	+	0.7260	72.60%
Androgen receptor binding	-	0.6631	66.31%
Thyroid receptor binding	-	0.5630	56.30%
Glucocorticoid receptor binding	+	0.5456	54.56%
Aromatase binding	+	0.5264	52.64%
PPAR gamma	+	0.5403	54.03%
Honey bee toxicity	-	0.9618	96.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8807	88.07%

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	99.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.23%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	96.49%	89.63%
CHEMBL1914	P06276	Butyrylcholinesterase	94.26%	95.00%
CHEMBL1781	P11387	DNA topoisomerase I	94.07%	97.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.92%	92.08%
CHEMBL2996	Q05655	Protein kinase C delta	93.79%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	93.45%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	92.60%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.50%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.41%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL240	Q12809	HERG	88.20%	89.76%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.07%	89.33%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.45%	91.81%
CHEMBL299	P17252	Protein kinase C alpha	86.06%	98.03%
CHEMBL2535	P11166	Glucose transporter	85.85%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL1829	O15379	Histone deacetylase 3	84.91%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	84.37%	98.59%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.62%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.57%	90.08%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.34%	80.96%

Plants that contains it

• Alstonia angustiloba
• Amphiachyris dracunculoides
• Annona cherimola
• Baccharis grandicapitulata
• Beesia calthifolia
• Boschniakia rossica
• Botrychium ternatum
• Bursera kerberi
• Clerodendrum trichotomum
• Clinacanthus nutans
• Crotalaria stolzii
• Curcuma aeruginosa
• Delphinium giraldii
• Eucalyptus albens
• Euonymus fortunei
• Euploca racemosa
• Hedysarum gmelinii
• Helenium integrifolium
• Juniperus scopulorum
• Lasianthaea podocephala
• Lupinus cosentinii
• Melampodium leucanthum
• Myrica pensylvanica
• Neopallasia pectinata
• Papaver pseudocanescens
• Pellacalyx axillaris
• Peperomia filiformis
• Phlomis crinita
• Psidium acutangulum
• Pyrolirion flavum
• Renealmia alpinia
• Rhododendron mucronulatum
• Seseli libanotis
• Sideritis dasygnaphala
• Stellaria media
• Tephroseris kirilowii
• Tephroseris palustris

Cross-Links

• PubChem: 101428698
• NPASS: NPC78790
• LOTUS: LTS0168807
• wikiData: Q76809885