(1S,2R,10Z,18R,20S,26Z,29Z,31E,33S,34S,35S)-33,34-dihydroxy-5,22-diazapentacyclo[16.16.1.01,22.02,20.05,35]pentatriaconta-10,26,29,31-tetraene-18-carbaldehyde

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a85f3242-c42f-4698-9235-392eda208de0
Taxonomy	Organoheterocyclic compounds > Azepanes
IUPAC Name	(1S,2R,10Z,18R,20S,26Z,29Z,31E,33S,34S,35S)-33,34-dihydroxy-5,22-diazapentacyclo[16.16.1.01,22.02,20.05,35]pentatriaconta-10,26,29,31-tetraene-18-carbaldehyde
SMILES (Canonical)	C1CCCC2(CC3CN4CCCC=CCC=CC=CC(C(C45C3CCN(C52)CCCCC=CCC1)O)O)C=O
SMILES (Isomeric)	C1CCC[C@]2(C[C@@H]3CN4CCC/C=C\C/C=C\C=C\[C@@H]([C@H]([C@@]45[C@@H]3CCN([C@H]52)CCCC/C=C\CC1)O)O)C=O
InChI	InChI=1S/C34H52N2O3/c37-27-33-21-16-12-8-4-1-2-5-9-13-17-22-35-24-20-29-28(25-33)26-36-23-18-14-10-6-3-7-11-15-19-30(38)31(39)34(29,36)32(33)35/h2,5-7,10-11,15,19,27-32,38-39H,1,3-4,8-9,12-14,16-18,20-26H2/b5-2-,10-6-,11-7-,19-15+/t28-,29-,30+,31-,32+,33+,34-/m1/s1
InChI Key	PERDMCCQHJQUJN-BDHWYWMCSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₅₂N₂O₃
Molecular Weight	536.80 g/mol
Exact Mass	536.39779352 g/mol
Topological Polar Surface Area (TPSA)	64.00 Å²
XlogP	6.10
Atomic LogP (AlogP)	5.59
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8431	84.31%
Caco-2	-	0.7932	79.32%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7556	75.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9283	92.83%
P-glycoprotein inhibitior	+	0.6142	61.42%
P-glycoprotein substrate	+	0.5361	53.61%
CYP3A4 substrate	+	0.6666	66.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4041	40.41%
CYP3A4 inhibition	-	0.8045	80.45%
CYP2C9 inhibition	-	0.8779	87.79%
CYP2C19 inhibition	-	0.8907	89.07%
CYP2D6 inhibition	-	0.7680	76.80%
CYP1A2 inhibition	-	0.7953	79.53%
CYP2C8 inhibition	-	0.5598	55.98%
CYP inhibitory promiscuity	-	0.8993	89.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9402	94.02%
Skin irritation	-	0.7170	71.70%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7490	74.90%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5439	54.39%
skin sensitisation	-	0.8169	81.69%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6154	61.54%
Acute Oral Toxicity (c)	III	0.5738	57.38%
Estrogen receptor binding	+	0.7963	79.63%
Androgen receptor binding	+	0.6630	66.30%
Thyroid receptor binding	-	0.5207	52.07%
Glucocorticoid receptor binding	+	0.5585	55.85%
Aromatase binding	-	0.5095	50.95%
PPAR gamma	+	0.5254	52.54%
Honey bee toxicity	-	0.7150	71.50%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.5715	57.15%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL238	Q01959	Dopamine transporter	89.76%	95.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.12%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.65%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.56%	93.03%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.46%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.81%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.60%	93.00%
CHEMBL2581	P07339	Cathepsin D	86.30%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.19%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.29%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.23%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	82.37%	90.17%
CHEMBL5646	Q6L5J4	FML2_HUMAN	82.22%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.95%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.85%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.