Fagonone - Compound Card

Fagonone

Select a section from the left sidebar

Fagonone

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OC[C@H]([C@@]1(C)CC[C@]2([C@H](C1)C(C=O)(C=O)C[C@]1([C@@H]2CCC=C1C)C)C)O
InChI InChI=1S/C22H34O4/c1-15-6-5-7-16-20(3)9-8-19(2,18(26)11-23)10-17(20)22(13-24,14-25)12-21(15,16)4/h6,13-14,16-18,23,26H,5,7-12H2,1-4H3/t16-,17+,18-,19+,20-,21-/m1/s1
InChIKey NRNLKDAWJZJCOI-JRBOJVLQSA-N
Formula C22H34O4
HBA 4
HBD 2
MW 362.51
Rotatable Bonds 4
TPSA 74.6
LogP 3.3
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.82
Exact Mass 362.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Fagonia glutinosa Zygophyllaceae Plantae 291461

Showing of synonyms

  • Abdel-Kader M, Omar A, et al. (1994). Erythroxan diterpenes from fagonia species. Phytochemistry,1994,36(6),1431-1433. [View]

No compound-protein relationship available.

Structure

SMILES: C1=CCCC(C12)C3C(CC2)CCCC3

Level: 0

Mol. Weight: 362.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.85
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.43
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.16
Plasma Protein Binding
54.86
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
12.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.82
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.23
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.37
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-3.36
Rat (Acute)
4.79
Rat (Chronic Oral)
1.4
Fathead Minnow
3.92
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
396.95
Hydration Free Energy
-7.15
Log(D) at pH=7.4
3.48
Log(P)
3.53
Log S
-3.89
Log(Vapor Pressure)
-7.88
Melting Point
164.03
pKa Acid
6.73
pKa Basic
5.13
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7756
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7652
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7492
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7394
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.7325
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7315
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7151
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7120

Download SDF