Jioglutolide - Compound Card

Jioglutolide

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Jioglutolide

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Iridoid
Canonical Smiles O=C1OC[C@H]2[C@@H](C1)[C@H](O)C[C@]2(C)O
InChI InChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5-,6+,7-,9+/m1/s1
InChIKey LKZXAOPEOQRJLJ-AYHNYZOXSA-N
Formula C9H14O4
HBA 4
HBD 2
MW 186.21
Rotatable Bonds 0
TPSA 66.76
LogP -0.32
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 186.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Kigelia pinnata Bignoniaceae Plantae 70070

Showing of synonyms

  • Gouda YG, Abdel-baky AM, et al. (2003). Iridoids from Kigelia pinnata DC. Fruits. Phytochemistry,2003,63(8),887-892. [View] [PubMed]
Pubchem: 101260546
Nmrshiftdb2: 70043748

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)COC(=O)C2

Level: 0

Mol. Weight: 186.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.19
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.4
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.62

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.38
Plasma Protein Binding
23.03
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
3.37
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.61
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.85
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.18
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
-0.73
Rat (Acute)
1.84
Rat (Chronic Oral)
1.67
Fathead Minnow
3.22
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
316.49
Hydration Free Energy
-10.43
Log(D) at pH=7.4
-1.05
Log(P)
-1.07
Log S
-0.24
Log(Vapor Pressure)
-5.5
Melting Point
159.29
pKa Acid
7.66
pKa Basic
6.21
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 0.8412
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8412
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8314
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8314
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7959
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7959
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7341
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7341
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7243
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7243
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7082
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7082

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