Cerotic acid - Compound Card

Cerotic acid

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Cerotic acid

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
InChIKey XMHIUKTWLZUKEX-UHFFFAOYSA-N
Formula C26H52O2
HBA 1
HBD 1
MW 396.7
Rotatable Bonds 24
TPSA 37.3
LogP 9.45
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 396.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Senna alata Leguminosae/Fabaceae Plantae 53923

Showing of synonyms

  • Fotso SC, Tadjong AT, et al. (2021). Chemical constituents and antimicrobial activities of some isolated compounds from the Cameroonian species of Senna alata ( Cassia alata L. Roxb synonym, The plant list 2013). (Leguminosae). Town Planning Review, 2021, 5, 37-43. [View]
Pubchem: 10469
Chebi: 31009
Nmrshiftdb2: 60019248
Metabolights: MTBLC31009
Pdb Ligand: 7PO
CPRiL: 21381

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.93
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.93
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.17
Plasma Protein Binding
47.96
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
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
1.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.74
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.23
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
3.71
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
3.12
Rat (Acute)
1.58
Rat (Chronic Oral)
2.81
Fathead Minnow
3.99
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
446.73
Hydration Free Energy
-2.99
Log(D) at pH=7.4
5.89
Log(P)
12.34
Log S
-5.63
Log(Vapor Pressure)
-9.34
Melting Point
90.62
pKa Acid
5.86
pKa Basic
8.37
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7498
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.7486
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7443
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7219
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7199
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7166
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7076
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7038

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