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Multiflorine
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Quinolizidine Alkaloid
| Canonical Smiles | O=C1C=CN2[C@H](C1)[C@H]1C[C@@H](C2)[C@H]2N(C1)CCCC2 |
|---|---|
| InChI | InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1 |
| InChIKey | HQSKZPOVBDNEGN-NZBPQXDJSA-N |
| Formula | C15H22N2O |
| HBA | 3 |
| HBD | 0 |
| MW | 246.35 |
| Rotatable Bonds | 0 |
| TPSA | 23.55 |
| LogP | 1.65 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 246.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lupinus atlanticus | Leguminosae/Fabaceae | Plantae | 53218 |
| 2 | Lupinus digitatus | Leguminosae/Fabaceae | Plantae | 53225 |
| 3 | Lupinus palaestinus | Leguminosae/Fabaceae | Plantae | 61117 |
| 4 | Lupinus pilosus | Leguminosae/Fabaceae | Plantae | 53237 |
| 5 | Lupinus tassilicus | Leguminosae/Fabaceae | Plantae | 925616 |
Showing of synonyms
Multiflorine
529-80-6
70G8C30AVF
UNII-70G8C30AVF
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one
MULTIFLORINE, (-)-
7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one, 1,7,7a,8,9,10,11,13,14,14a-decahydro-, (7S,7aS,14S,14aR)-
(7S,7AS,14S,14AR)-1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE
7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE, 1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-, (7S-(7.ALPHA.,7A.BETA.,14.ALPHA.,14A.ALPHA.))-
7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one, 1,7,7a,8,9,10,11,13,14,14a-decahydro-, (7S-(7alpha,7abeta,14alpha,14aalpha))-
(1S,2R,9S,10S)-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadec-5-en-4-one
(7S,7aS,14S,14aR)-1,7,7a,8,9,10,11,13,14,14a-Decahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-2-one
Hqskzpovbdnegn-uhfffaoysa-n
Inchi=1/c15h22n2o/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15h,1-3,5,7-10h2/t11?,12?,14-,15-/m0/s
Rylsvbdvgrsvhe-uhfffaoysa-n
(-)-multiflorine
CHEMBL517095
SCHEMBL4364625
NS00094230
- Ainouche A, Greinwald R, et al. (1996). Seed Alkaloid Composition of Lupinus tassilicus Maire (Fabaceae: Genisteae) and Comparison with its Related Rough Seeded Lupin Species. Biochemical Systematics and Ecology, 1996, 24(5), 405-414. [View]
No compound-protein relationship available.
SMILES: C1C(=O)C=CN(C1C23)CC(C2)C4N(C3)CCCC4
Level: 0
Mol. Weight: 246.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.31
- Plasma Protein Binding
- 35.74
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 15.76
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -1.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.38
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.74
- 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
- 2.82
- Rat (Acute)
- 2.98
- Rat (Chronic Oral)
- 1.37
- Fathead Minnow
- 3.54
- 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
- 358.36
- Hydration Free Energy
- -5.15
- Log(D) at pH=7.4
- 0.39
- Log(P)
- 0.87
- Log S
- -1.49
- Log(Vapor Pressure)
- -6.74
- Melting Point
- 100.51
- pKa Acid
- 9.62
- pKa Basic
- 9.02
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.9494 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8438 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8227 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8218 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.8132 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8002 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7988 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7860 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7783 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7743 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7675 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7585 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7539 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7521 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7431 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7414 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7365 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 3 | 0.7340 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7335 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7305 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7214 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7107 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7105 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7104 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7076 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7025 |
| Retinaldehyde-binding protein 1 | P12271 | RLBP1_HUMAN | Homo sapiens | 3 | 0.7022 |