Garjasmine - Compound Card

Garjasmine

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Garjasmine

Structure
Zoomed Structure
  • Family: Plantae - Rubiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]3(O)CO2
InChI InChI=1S/C11H12O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-4,6,8,10,13H,5H2,1H3/t6-,8-,10-,11-/m1/s1
InChIKey PYJMOWDBOPKFBI-SSQAQTMGSA-N
Formula C11H12O5
HBA 5
HBD 1
MW 224.21
Rotatable Bonds 1
TPSA 64.99
LogP -0.04
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.55
Exact Mass 224.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Canthium multiflorum Rubiaceae Plantae 271244

Showing of synonyms

  • Kouam SF, Ngouonpe AW, et al. (2013). Monoterpenes with antibacterial activities from a Cameroonian medicinal plant Canthium Multiflorum (Rubiaceae).. Fitoterapia,2013, 91, 199-204. [View] [PubMed]
Pubchem: 11138761
Nmrshiftdb2: 70068859

No compound-protein relationship available.

Structure

SMILES: C12C3C=CC1C=COC2OC3

Level: 0

Mol. Weight: 224.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.09
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.370
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.360
Plasma Protein Binding
25.27
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
2.380
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.010
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.690
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.420
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
-1.330
Rat (Acute)
2.760
Rat (Chronic Oral)
1.980
Fathead Minnow
3.890
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
288.750
Hydration Free Energy
-9.100
Log(D) at pH=7.4
0.490
Log(P)
0.73
Log S
-1.37
Log(Vapor Pressure)
-5.05
Melting Point
124.15
pKa Acid
5.19
pKa Basic
2.36
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.9184
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8338
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7954
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7619

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