Lepadiformine C - Compound Card

Lepadiformine C

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Lepadiformine C

Structure
Zoomed Structure
  • Family: Animalia - Clavelinidae
  • Kingdom: Animalia
  • Class: Alkaloid
Canonical Smiles CCCC[C@@H]1CC[C@H]2[C@]3(N1CCC3)CCCC2
InChI InChI=1S/C16H29N/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16/h14-15H,2-13H2,1H3/t14-,15+,16-/m0/s1
InChIKey ARTIWNYIINGTLF-XHSDSOJGSA-N
Formula C16H29N
HBA 1
HBD 0
MW 235.41
Rotatable Bonds 3
TPSA 3.24
LogP 4.36
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 235.23
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Clavelina moluccensis Clavelinidae Animalia 439815

Showing of synonyms

  • Sauviat MP, Vercauteren J, et al. (2006). Sensitivity of cardiac background inward rectifying K+ outward current (IK1) to the alkaloids lepadiformines A, B, and C. Journal of Natural Products,2006,69(4),558-562. [View] [PubMed]
Pubchem: 11601489
Nmrshiftdb2: 70110036

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C123)CCCN3CCC2

Level: 0

Mol. Weight: 235.41 g/mol

Cardiac

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.5
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.67

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.36
Plasma Protein Binding
46.69
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
15.53
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.55
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.03
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.7
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
1.63
Rat (Acute)
2.79
Rat (Chronic Oral)
1.55
Fathead Minnow
3.69
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
314.83
Hydration Free Energy
-3.19
Log(D) at pH=7.4
3.15
Log(P)
4.28
Log S
-3.34
Log(Vapor Pressure)
-2.52
Melting Point
-3.86
pKa Acid
13.87
pKa Basic
9.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 3 0.7824
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 3 0.7824
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7811
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7811
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7738
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7738
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7297
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7297
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7283
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7283
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7229
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7229
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7128
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7128
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7098
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7098

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