Plumerinine

Details

• Internal ID: 8dd8f412-db7b-4e9c-b2c0-ab2e16b13959
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: (2S,4S,6R,9R,9aR)-6,9-dimethyl-4-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol
• SMILES (Canonical): CC1CCC(N2C1CC(CC2C(C)C)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@H](N2[C@@H]1C[C@H](C[C@H]2C(C)C)O)C
• InChI: InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
• InChI Key: WPYIYVXSMXASQL-PEBLQZBPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₇NO
• Molecular Weight: 225.37 g/mol
• Exact Mass: 225.209264485 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (2S,4S,6R,9R,9aR)-6,9-dimethyl-4-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8805	88.05%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4489	44.89%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9419	94.19%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.7887	78.87%
CYP3A4 substrate	-	0.5486	54.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6824	68.24%
CYP3A4 inhibition	-	0.9318	93.18%
CYP2C9 inhibition	-	0.8673	86.73%
CYP2C19 inhibition	-	0.9014	90.14%
CYP2D6 inhibition	-	0.7583	75.83%
CYP1A2 inhibition	-	0.7729	77.29%
CYP2C8 inhibition	-	0.9457	94.57%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6866	68.66%
Eye corrosion	-	0.9428	94.28%
Eye irritation	+	0.8152	81.52%
Skin irritation	-	0.6468	64.68%
Skin corrosion	-	0.5767	57.67%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5065	50.65%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7873	78.73%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7335	73.35%
Acute Oral Toxicity (c)	III	0.8010	80.10%
Estrogen receptor binding	-	0.8009	80.09%
Androgen receptor binding	-	0.6607	66.07%
Thyroid receptor binding	-	0.5050	50.50%
Glucocorticoid receptor binding	-	0.5920	59.20%
Aromatase binding	-	0.8164	81.64%
PPAR gamma	-	0.8665	86.65%
Honey bee toxicity	-	0.8752	87.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.7181	71.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.05%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.97%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.35%	98.46%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.07%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.66%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	81.12%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.00%	93.56%

Plants that contains it

• Acacia salicina
• Achillea santolinoides subsp. wilhelmsii
• Ajania nubigena
• Backhousia angustifolia
• Blighia welwitschii
• Cunninghamia konishii
• Dioscorea villosa
• Juniperus ashei
• Kalanchoe blossfeldiana
• Plumeria rubra
• Sassafras albidum

Cross-Links

• PubChem: 14583329
• NPASS: NPC100008
• LOTUS: LTS0017735
• wikiData: Q105310260