Campyloside C - Compound Card

Campyloside C

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Campyloside C

Structure
Zoomed Structure
  • Family: Plantae - Ochnaceae
  • Kingdom: Plantae
  • Class: Nitrile Glucoside
Canonical Smiles N#C/C=C/1\[C@@H](C[C@@H]([C@@H]([C@H]1O)OC(=O)c1ccccc1)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)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-OHBCDWFPSA-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 Campylospermum excavatum Ochnaceae Plantae 1501024
2 Campylospermum flavum Ochnaceae Plantae 1321791

Showing of synonyms

  • Njock GBB, Grougnet R, et al. (2017). A Nitrile Glucoside and Biflavones from the Leaves of Campylospermum excavatum (Ochnaceae). Chem Biodivers, 2017, 14(11). [View] [PubMed]
  • Ndongo JT, Shaaban M, et al. (2010). Phenolic dimers and an indole alkaloid from Campylospermum flavum (Ochnaceae).. Phytochemistry,2010, 71(16), 1872-1878. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(C2)CCC(C2=C)OC3CCCCO3

Level: 2

Mol. Weight: 451.43 g/mol

Structure

SMILES: C=C1CC(CCC1)OC(=O)c2ccccc2

Level: 1

Mol. Weight: 451.43 g/mol

Structure

SMILES: C1CCCC(C1=C)OC2CCCCO2

Level: 1

Mol. Weight: 451.43 g/mol

Structure

SMILES: C=C1CCCCC1

Level: 0

Mol. Weight: 451.43 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 451.43 g/mol

Structure

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
73.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
4.210
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.680
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
5.640
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
-70.930
Rat (Acute)
2.900
Rat (Chronic Oral)
3.930
Fathead Minnow
4.150
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
521.250
Hydration Free Energy
-4.020
Log(D) at pH=7.4
-0.250
Log(P)
-1.13
Log S
-1.99
Log(Vapor Pressure)
-14.01
Melting Point
154.84
pKa Acid
3.4
pKa Basic
4.18
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9512
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 3 0.9084
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8690
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8367
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8155
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8107
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8095
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7968
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7837
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7721
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7548
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7533
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.7403
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7373
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 3 0.7338
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.7231
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7214
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7164
Glucanase B7X9Z2 B7X9Z2_COPCI Coprinopsis cinerea 4 0.7101
Lethal factor P15917 LEF_BACAN Bacillus anthracis 3 0.7048
Chymotrypsinogen A P00766 CTRA_BOVIN Bos taurus 3 0.7027
Multidrug efflux pump subunit AcrB P31224 ACRB_ECOLI Escherichia coli 3 0.7022

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