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Baptifoline

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Alkaloid

Canonical Smiles	O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2
InChI	InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11+,12-,14+/m0/s1
InChIKey	AOOCSKCGZYCEJX-KZVDOYCCSA-N
Formula	C₁₅H₂₀N₂O₂
HBA	4
HBD	1
MW	260.34
Rotatable Bonds	0
TPSA	45.47
LogP	0.79
Number Rings	4
Number Aromatic Rings	1
Heavy Atom Count	19
Formal Charge	0
Fraction CSP3	0.67
Exact Mass	260.15
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Dicraeopetalum stipulare	Leguminosae/Fabaceae	Plantae	149649

Showing of synonyms

Asres K, Tei A, et al. (1997). Quinolizidine alkaloids from the east-african legume Dicraeopetalum stipulare harms.. Biochemical Systematics and Ecology,1997,25(4),305-308. [View] [PubMed]

Pubchem: 442943

Chebi: 182504

Nmrshiftdb2: 60025435

No compound-protein relationship available.

SMILES: c1ccc(=O)n(c12)CC3C4N(CC2C3)CCCC4

Level: 0

Mol. Weight: 260.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.37
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.9
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.46

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.29
Plasma Protein Binding: 42.37
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 8.12
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -0.75
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.13
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 3.94
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -1.67
Rat (Acute): 2.43
Rat (Chronic Oral): 1.55
Fathead Minnow: 3.56
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 390.77
Hydration Free Energy: -8.55
Log(D) at pH=7.4: -0.39
Log(P): -0.28
Log S: -0.74
Log(Vapor Pressure): -8.53
Melting Point: 238.71
pKa Acid: 8.51
pKa Basic: 8.48

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.8483
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.8483
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8087
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8087
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7926
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7926
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7881
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7881
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7608
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7608
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7542
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7542
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7515
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7515
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7368
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7368
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7356
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7356
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7345
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7345
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7336
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7336
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7297
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7297
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7291
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7291
Acetylcholinesterase	P22303	ACES_HUMAN	Homo sapiens	3	0.7288
Acetylcholinesterase	P22303	ACES_HUMAN	Homo sapiens	3	0.7288
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7285
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7285
Bifunctional dihydrofolate reductase-thymidylate synthase	P13922	DRTS_PLAFK	Plasmodium falciparum	2	0.7190
Bifunctional dihydrofolate reductase-thymidylate synthase	P13922	DRTS_PLAFK	Plasmodium falciparum	2	0.7190
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7100
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7100
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7075
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7075
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7012
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7012

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