Trifasciatine C - Compound Card

Trifasciatine C

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Trifasciatine C

Structure
Zoomed Structure
  • Family: Plantae - Dracaenaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Dihydrochalcone Derivative
Canonical Smiles c1(ccc2c(c1OC)OC[C@H](C2=O)Cc1cc2c(cc1)OCO2)C
InChI InChI=1S/C19H18O5/c1-11-3-5-14-17(20)13(9-22-19(14)18(11)21-2)7-12-4-6-15-16(8-12)24-10-23-15/h3-6,8,13H,7,9-10H2,1-2H3/t13-/m1/s1
InChIKey UREZWGFDWJKPEO-CYBMUJFWSA-N
Formula C19H18O5
HBA 5
HBD 0
MW 326.35
Rotatable Bonds 3
TPSA 53.99
LogP 3.17
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.32
Exact Mass 326.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sansevieria trifasciata Dracaenaceae Plantae 39534

Showing of synonyms

  • Tchegnitegni BT, Teponno RB, et al. (2017). A dihydrochalcone derivative and further steroidal saponins from Sansevieria trifasciata Prain.. Zeitschrift fur Naturforschung. C, Journal of biosciences,2017, 72(11-12), 477-482. [View] [PubMed]
Pubchem: 132580505

No compound-protein relationship available.

Structure

SMILES: O1COc(c12)ccc(c2)CC(C3=O)COc(c34)cccc4

Level: 1

Mol. Weight: 326.35 g/mol

Structure

SMILES: c1cccc(c12)OCCC2=O

Level: 0

Mol. Weight: 326.35 g/mol

Structure

SMILES: O1COc(c12)cccc2

Level: 0

Mol. Weight: 326.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.02
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.63
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.66
Plasma Protein Binding
90.35
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.4
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.22
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.79
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.14
Micronucleos
Toxic
NR-AhR
Toxic
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
1.4
Rat (Acute)
1.86
Rat (Chronic Oral)
1.57
Fathead Minnow
4.79
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
426.96
Hydration Free Energy
-7.24
Log(D) at pH=7.4
2.94
Log(P)
3.68
Log S
-4.49
Log(Vapor Pressure)
-7.53
Melting Point
95.4
pKa Acid
9.28
pKa Basic
2.77

No predicted protein targets found for this compound.

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