7-hydroxy-N,N,6,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine

Details

• Internal ID: f65cc1cb-4da9-4226-8875-67a14c9eba5e
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: 7-hydroxy-N,N,6,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
• SMILES (Canonical): CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1O
• SMILES (Isomeric): CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1O
• InChI: InChI=1S/C23H38N2O/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)26/h5,15,17-21,26H,6-14H2,1-4H3
• InChI Key: IJXJZTJHUIMUND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈N₂O
• Molecular Weight: 358.60 g/mol
• Exact Mass: 358.298413840 g/mol
• Topological Polar Surface Area (TPSA): 26.70 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9447	94.47%
Caco-2	+	0.5752	57.52%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3865	38.65%
OATP2B1 inhibitior	-	0.8661	86.61%
OATP1B1 inhibitior	+	0.9396	93.96%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6518	65.18%
P-glycoprotein inhibitior	-	0.7522	75.22%
P-glycoprotein substrate	-	0.5798	57.98%
CYP3A4 substrate	+	0.6931	69.31%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	+	0.5156	51.56%
CYP3A4 inhibition	-	0.7105	71.05%
CYP2C9 inhibition	-	0.7704	77.04%
CYP2C19 inhibition	-	0.7275	72.75%
CYP2D6 inhibition	-	0.8064	80.64%
CYP1A2 inhibition	-	0.7425	74.25%
CYP2C8 inhibition	-	0.5838	58.38%
CYP inhibitory promiscuity	-	0.7889	78.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4990	49.90%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.9904	99.04%
Skin irritation	-	0.7143	71.43%
Skin corrosion	-	0.8509	85.09%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5497	54.97%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7319	73.19%
skin sensitisation	-	0.8079	80.79%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7168	71.68%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	+	0.9094	90.94%
Androgen receptor binding	+	0.7753	77.53%
Thyroid receptor binding	-	0.6883	68.83%
Glucocorticoid receptor binding	+	0.7186	71.86%
Aromatase binding	-	0.5665	56.65%
PPAR gamma	-	0.6203	62.03%
Honey bee toxicity	-	0.8355	83.55%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9047	90.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL233	P35372	Mu opioid receptor	94.38%	97.93%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.39%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.96%	100.00%
CHEMBL1871	P10275	Androgen Receptor	86.40%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.22%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	85.62%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL261	P00915	Carbonic anhydrase I	84.62%	96.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.68%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.84%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.30%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.95%	94.78%

Plants that contains it

• Holarrhena pubescens

Cross-Links

• PubChem: 14543691
• LOTUS: LTS0259474
• wikiData: Q105114203