Leplaeric acid C - Compound Card

Leplaeric acid C

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Leplaeric acid C

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
Canonical Smiles CC(=CCC[C@H]([C@@]1(C)CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C
InChI InChI=1S/C31H48O3/c1-20(2)10-9-11-23(26(33)34)30(7)19-18-29(6)22-12-13-24-27(3,4)25(32)15-16-28(24,5)21(22)14-17-31(29,30)8/h10,12,21,23-24H,9,11,13-19H2,1-8H3,(H,33,34)/t21-,23+,24-,28+,29+,30-,31+/m1/s1
InChIKey WGLMMDGGZSPMIJ-SGBYQINQSA-N
Formula C31H48O3
HBA 2
HBD 1
MW 468.72
Rotatable Bonds 5
TPSA 54.37
LogP 8.0
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.81
Exact Mass 468.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Leplaea mayombensis Meliaceae Plantae 1672002

Showing of synonyms

  • Sidjui LS, Eyong KO, et al. (2017). Bioactive Seco-Lanostane-Type Triterpenoids from the Roots of Leplaea mayombensis.. Journal of natural products,2017, 80(10), 2644-2651. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2=CCC4C3CCC(=O)C4

Level: 0

Mol. Weight: 468.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.18
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.79
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.25
Plasma Protein Binding
101.47
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
1.21
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.0
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.53
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
3.69
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
-113.57
Rat (Acute)
2.15
Rat (Chronic Oral)
2.01
Fathead Minnow
3.95
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
472.63
Hydration Free Energy
-2.63
Log(D) at pH=7.4
4.91
Log(P)
7.51
Log S
-6.43
Log(Vapor Pressure)
-8.74
Melting Point
198.61
pKa Acid
6.6
pKa Basic
7.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9536
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9169
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8918
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.8797
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8542
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8199
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7699
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7524
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7061
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial Q5HZ00 SPS3_ARATH Arabidopsis thaliana 2 0.7061
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7026

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