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Lanceolin C
- Family: Plantae - Ochnaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Nitrile Glycoside Ester
| Canonical Smiles | N#C/C=C\1/[C@@H](C[C@@H]([C@@H]([C@H]1O)OC(=O)c1ccccc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C21H25NO10/c22-7-6-11-13(30-21-18(28)17(27)16(26)14(9-23)31-21)8-12(24)19(15(11)25)32-20(29)10-4-2-1-3-5-10/h1-6,12-19,21,23-28H,8-9H2/b11-6-/t12-,13+,14+,15-,16+,17-,18+,19-,21+/m0/s1 |
| InChIKey | CMXAEQAICZQYKP-YGXHQCNMSA-N |
| Formula | C21H25NO10 |
| HBA | 11 |
| HBD | 6 |
| MW | 451.43 |
| Rotatable Bonds | 5 |
| TPSA | 189.93 |
| LogP | -2.03 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.52 |
| Exact Mass | 451.15 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lophira lanceolata | Ochnaceae | Plantae | 670087 |
Showing of synonyms
Lanceolin C
Pubchem:
101738347
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C2)CCC(C2=C)OC3CCCCO3
Level: 2
Mol. Weight: 451.43 g/mol
SMILES: C=C1CC(CCC1)OC(=O)c2ccccc2
Level: 1
Mol. Weight: 451.43 g/mol
SMILES: C1CCCC(C1=C)OC2CCCCO2
Level: 1
Mol. Weight: 451.43 g/mol
SMILES: C=C1CCCCC1
Level: 0
Mol. Weight: 451.43 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 451.43 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 451.43 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.91
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.030
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.04
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.860
- Plasma Protein Binding
- 78.18
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.190
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.860
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.680
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.650
- 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
- -70.780
- Rat (Acute)
- 2.900
- Rat (Chronic Oral)
- 3.920
- Fathead Minnow
- 4.160
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 527.530
- Hydration Free Energy
- -4.010
- Log(D) at pH=7.4
- -0.180
- Log(P)
- -1.11
- Log S
- -2.04
- Log(Vapor Pressure)
- -14.38
- Melting Point
- 162.65
- pKa Acid
- 3.45
- pKa Basic
- 4.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.9064 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.9022 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8924 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.8511 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.8498 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7745 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7502 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7391 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7352 |
| Acetyl-CoA carboxylase 2 | O00763 | ACACB_HUMAN | Homo sapiens | 4 | 0.7343 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7273 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7203 |
| Carbonic anhydrase 4 | Q64444 | CAH4_MOUSE | Mus musculus | 2 | 0.7185 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7173 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 2 | 0.7133 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7124 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7018 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7012 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7007 |
| 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | P0AF12 | MTNN_ECOLI | Escherichia coli | 3 | 0.7007 |