Menisdaurin - Compound Card

Menisdaurin

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Menisdaurin

Structure
Zoomed Structure
  • Family: Plantae - Onagraceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Phenol Glycoside
Canonical Smiles N#C/C=C\1/C=C[C@H](C[C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1
InChIKey UTHVFIKQCUKKQW-YIVVZXMPSA-N
Formula C14H19NO7
HBA 8
HBD 5
MW 313.31
Rotatable Bonds 3
TPSA 143.4
LogP -2.06
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.64
Exact Mass 313.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Campylospermum oliverianum Ochnaceae Plantae 2708701
2 Ouratea turnarea Ochnaceae Plantae 58891
3 Campylospermum densiflorum Onagraceae Plantae 1321789

Showing of synonyms

  • Bikobo DSN, Nkot JL, et al. (2011). Acylsteryl glycosides and other constituents from Campylospermum densiflorum (Ochnaceae).. RASAYAN J. Chem. 2011, 4(4),753-763. [View]
  • Bikobo DSN, Zintchem AAA, et al. (2013). Astragenol-3-O-β-D-xylopyranoside, an unusual triterpene type from Ouratea turnarea (Ochnaceae). J App Pharm Sci, 2013; 3 (11): 001-004. [View]
  • Zintchem AAA, Ndongo JT, et al. (2014). Biological studies on nitrogen-containing compounds from Campylospermum oliverianum and Campylospermum sulcatum (Ochnaceae).. International Journal of Pharmacy and Pharmaceutical Sciences, 2014, 6, 252-256. [View]
Pubchem: 6440400
Nmrshiftdb2: 60067425
CPRiL: 71808
Structure

SMILES: C=C1C=CCCC1OC2CCCCO2

Level: 1

Mol. Weight: 313.31 g/mol

Structure

SMILES: C=C1C=CCCC1

Level: 0

Mol. Weight: 313.31 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 313.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.640
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.49

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.640
Plasma Protein Binding
45.52
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
3.020
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.200
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.130
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.410
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
-7.250
Rat (Acute)
2.550
Rat (Chronic Oral)
3.050
Fathead Minnow
3.230
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
464.260
Hydration Free Energy
-20.990
Log(D) at pH=7.4
-0.880
Log(P)
-1.87
Log S
-1.0
Log(Vapor Pressure)
-12.9
Melting Point
141.72
pKa Acid
6.16
pKa Basic
4.58
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8790
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8641

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