Procerenone - Compound Card

Procerenone

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Procerenone

Structure
Zoomed Structure
  • Family: Plantae - Sapotaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)CO)C)C
InChI InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(49)50-38-24-25-43(6)37(42(38,4)5)23-26-45(8)40(43)36(48)31-34-35-32-41(2,3)27-29-46(35,33-47)30-28-44(34,45)7/h31,35,37-38,40,47H,9-30,32-33H2,1-8H3/t35?,37?,38-,40-,43+,44-,45-,46-/m1/s1
InChIKey VFAMZDDWRZTDAA-BKTHZZFMSA-N
Formula C46H78O4
HBA 4
HBD 1
MW 695.13
Rotatable Bonds 16
TPSA 63.6
LogP 12.35
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 694.59
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Omphalocarpum procerum Sapotaceae Plantae 2708916
2 Omphalocarpum procerum Sapotaceae Plantae 2708916

Showing of synonyms

  • Ngamgwe RF, Yankam R, et al. (2014). Procerenone: a Fatty Acid Triterpenoid from the Fruit Pericarp of Omphalocarpum procerum (Sapotaceae). Iran J Pharm Res. 2014, 13(4): 1425-1430. [View] [PubMed]
  • Ngamgwe RF, Yankam R, et al. (2014). Procerenone: a Fatty Acid Triterpenoid from the Fruit Pericarp of Omphalocarpum procerum (Sapotaceae). Iran J Pharm Res. 2014, 13(4): 1425-1430. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(C(=O)C3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 695.13 g/mol

Anti-plasmodial

Absorption

Caco-2 (logPapp)
-4.73
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.66
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
154.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.4
Plasma Protein Binding
102.02
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.94
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.11
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.77
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.65
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
Toxic
T. Pyriformis
-286065.57
Rat (Acute)
2.37
Rat (Chronic Oral)
2.3
Fathead Minnow
372.99
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
30400.61
Hydration Free Energy
-2.92
Log(D) at pH=7.4
8.15
Log(P)
12.63
Log S
-7.2
Log(Vapor Pressure)
-945.38
Melting Point
159.05
pKa Acid
9.34
pKa Basic
5.18
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.9275
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7468
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7174
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7106
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7026

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