Eustomoruside - Compound Card

Eustomoruside

Select a section from the left sidebar

Eustomoruside

Structure
Zoomed Structure
  • Family: Plantae - Caprifoliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Bisiridoid
Canonical Smiles OCC([C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O
InChI InChI=1S/C16H24O12/c17-3-7(19)9-14(26-5-6-13(23)25-2-1-16(6,9)24)28-15-12(22)11(21)10(20)8(4-18)27-15/h5,7-12,14-15,17-22,24H,1-4H2/t7?,8?,9-,10+,11?,12-,14-,15-,16-/m0/s1
InChIKey GYWSUCYZXMXNFD-XSOFXPKISA-N
Formula C16H24O12
HBA 12
HBD 7
MW 408.36
Rotatable Bonds 5
TPSA 195.6
LogP -4.31
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.81
Exact Mass 408.13
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Scabiosa stellata Caprifoliaceae Plantae 596806

Showing of synonyms

  • Lehbili M, Alabdul Magid A, et al. (2018). Two new bis-iridoids isolated from Scabiosa stellata and their antibacterial, antioxidant, anti-tyrosinase and cytotoxic activities. Fitoterapia, 2018, 125, 41-48. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1OCCC(C1=2)CC(OC2)OC3CCCCO3

Level: 1

Mol. Weight: 408.36 g/mol

Structure

SMILES: C1OCCC(C=12)CCOC2=O

Level: 0

Mol. Weight: 408.36 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 408.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.0
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.620
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.630
Plasma Protein Binding
39.12
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
2.960
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.520
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.820
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.190
Micronucleos
Safe
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
-11.110
Rat (Acute)
2.110
Rat (Chronic Oral)
3.370
Fathead Minnow
2.330
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
519.920
Hydration Free Energy
-14.070
Log(D) at pH=7.4
-2.150
Log(P)
-3.14
Log S
-0.48
Log(Vapor Pressure)
-16.27
Melting Point
159.61
pKa Acid
4.06
pKa Basic
5.56

No predicted protein targets found for this compound.

Download SDF