Chletric acid - Compound Card

Chletric acid

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Chletric acid

Structure
Zoomed Structure
  • Family: Plantae - Rubiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpenoid
Canonical Smiles [C@@H]1(CC[C@]2([C@H](C1(CO)CO)CC[C@@]1(C)[C@]3(C(=O)O)CC[C@]4(C(=O)O)C(C3=CC[C@H]21)[C@H]([C@@H](CC4)C)C)C)O
InChI InChI=1S/C30H46O7/c1-17-7-12-28(24(34)35)13-14-30(25(36)37)19(23(28)18(17)2)5-6-20-26(3)10-9-22(33)29(15-31,16-32)21(26)8-11-27(20,30)4/h5,17-18,20-23,31-33H,6-16H2,1-4H3,(H,34,35)(H,36,37)/t17-,18+,20-,21-,22+,23?,26-,27-,28+,30-/m1/s1
InChIKey LOYNYYMSVUXUJQ-CNKHQRMVSA-N
Formula C30H46O7
HBA 5
HBD 5
MW 518.69
Rotatable Bonds 4
TPSA 135.29
LogP 4.1
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 518.32
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Sarcocephalus pobeguinii Rubiaceae Plantae 170073

Showing of synonyms

  • Mfotie Njoya E, Ndemangou B, et al. (2023). In vitro antiproliferative, anti-inflammatory effects and molecular docking studies of natural compounds isolated from Sarcocephalus pobeguinii (Hua ex Pobég).. Frontiers in pharmacology,2023, 14, 1205414. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 518.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.74
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.37
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.96
Plasma Protein Binding
81.87
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.49
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.97
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.39
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.94
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
-701.2
Rat (Acute)
2.4
Rat (Chronic Oral)
3.15
Fathead Minnow
3.63
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
480.62
Hydration Free Energy
-3.11
Log(D) at pH=7.4
-0.09
Log(P)
3.37
Log S
-4.08
Log(Vapor Pressure)
-13.14
Melting Point
278.77
pKa Acid
5.0
pKa Basic
7.54
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8319
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7196
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7028

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