Trivernolin - Compound Card

Trivernolin

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Trivernolin

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Glyceride
Canonical Smiles CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC)COC(=O)CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC
InChI InChI=1S/C57H98O9/c1-4-7-28-37-49-52(64-49)40-31-22-16-10-13-19-25-34-43-55(58)61-46-48(63-57(60)45-36-27-21-15-12-18-24-33-42-54-51(66-54)39-30-9-6-3)47-62-56(59)44-35-26-20-14-11-17-23-32-41-53-50(65-53)38-29-8-5-2/h22-24,31-33,48-54H,4-21,25-30,34-47H2,1-3H3/b31-22-,32-23-,33-24-/t49-,50-,51-,52+,53+,54+/m1/s1
InChIKey VUVSVEQLMRNDMO-GNXDZCFSSA-N
Formula C57H98O9
HBA 9
HBD 0
MW 927.4
Rotatable Bonds 47
TPSA 116.49
LogP 15.06
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 66
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 926.72
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Vernonia galamensis Asteraceae Plantae 83960

Showing of synonyms

  • Bedemo B, Fiseha A, et al. (2006). Phytochemical investigation on the seeds of Vernonia galamensis. M.Sc. Thesis-1, Addis Ababa University, Ethiopia,2006. [View] [PubMed]
Pubchem: 101623850

No compound-protein relationship available.

Structure

SMILES: O1CC1CC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC2CO2)COC(=O)CCCCCCCC=CCC3CO3

Level: 2

Mol. Weight: 927.4 g/mol

Structure

SMILES: O1CC1CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CCC2CO2

Level: 1

Mol. Weight: 927.4 g/mol

Structure

SMILES: O1CC1CC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCC2CO2

Level: 1

Mol. Weight: 927.4 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 927.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.85
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
7762.75
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
1015162.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.63
Plasma Protein Binding
64.83
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
6.12
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-23607.73
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.72
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.05
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
-1842480398.55
Rat (Acute)
1.45
Rat (Chronic Oral)
7.24
Fathead Minnow
2325746.34
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
207225632.47
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-88.3
Log(P)
16.98
Log S
-7.68
Log(Vapor Pressure)
-6823714.3
Melting Point
-112.11
pKa Acid
-49653.44
pKa Basic
-376.38

No predicted protein targets found for this compound.

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