Klysimplexin E - Compound Card

Klysimplexin E

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Klysimplexin E

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Eunicellin-Type Diterpene
Canonical Smiles CC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](O)C[C@@]([C@H]21)(C)OC(=O)C
InChI InChI=1S/C24H38O7/c1-12(2)19-17(28)11-24(7,31-15(5)26)21-18-10-13(3)16(27)8-9-23(6,30-14(4)25)22(29-18)20(19)21/h12,16-22,27-28H,3,8-11H2,1-2,4-7H3/t16-,17+,18+,19-,20+,21+,22+,23+,24+/m0/s1
InChIKey DRGNCJVGVLURDB-CYRFFEBGSA-N
Formula C24H38O7
HBA 7
HBD 2
MW 438.56
Rotatable Bonds 3
TPSA 102.29
LogP 2.77
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 438.26
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cladiella pachyclados Alcyoniidae Animalia 859391

Showing of synonyms

  • Hassan HM, Khanfar MA, et al. (2010). Pachycladins A-E, prostate cancer invasion and migration inhibitory eunicellin-based diterpenoids from the Red Sea soft coral Cladiella pachyclados. Journal of Natural Products,2010,73(5),848-853. [View] [PubMed]
Pubchem: 44243660

No compound-protein relationship available.

Structure

SMILES: O1C2CC(=C)CCCCC1C(C23)CCCC3

Level: 0

Mol. Weight: 438.56 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.55
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.75
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.02

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.63
Plasma Protein Binding
61.42
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.28
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.28
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.21
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.0
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
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
-22.46
Rat (Acute)
3.8
Rat (Chronic Oral)
1.62
Fathead Minnow
3.92
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
440.61
Hydration Free Energy
-4.85
Log(D) at pH=7.4
2.25
Log(P)
2.69
Log S
-3.96
Log(Vapor Pressure)
-8.01
Melting Point
151.57
pKa Acid
8.95
pKa Basic
4.7
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8212
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8212
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7299
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7299
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7247
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7247

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