Callyspongenol C - Compound Card

Callyspongenol C

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Callyspongenol C

Structure
Zoomed Structure
  • Family: Animalia - Callyspongiidae
  • Kingdom: Animalia
  • Class: Alcohol
    • Subclass: C22-Polyacetylenic Alcohol
Canonical Smiles C#C/C=C/CCCC/C=C/C#CC#CCCC/C=C/C#CCO
InChI InChI=1S/C22H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,9-10,18-19,23H,5-8,15-17,22H2/b4-3+,10-9+,19-18+
InChIKey XCLAUSBLXUZFRL-DIWZUTJASA-N
Formula C22H24O
HBA 1
HBD 1
MW 304.43
Rotatable Bonds 8
TPSA 20.23
LogP 4.02
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 304.18
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Callyspongia species Callyspongiidae Animalia 178537

Showing of synonyms

  • Youssef DTA, van Soest RWM, et al. (2003). Callyspongenols A-C, new cytotoxic C22-polyacetylenic alcohols from a Red Sea Sponge, Callyspongia species.. Journal of Natural Products,2003,66(5),679-681. [View] [PubMed]
Pubchem: 101248387
Nmrshiftdb2: 80014295

No compound-protein relationship available.

No scaffolds available.

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.15
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.96

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.49
Plasma Protein Binding
65.86
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.79
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.0
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.56
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
7.6
Rat (Acute)
2.79
Rat (Chronic Oral)
2.38
Fathead Minnow
5.56
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
419.08
Hydration Free Energy
-2.27
Log(D) at pH=7.4
3.83
Log(P)
6.12
Log S
-4.98
Log(Vapor Pressure)
-6.75
Melting Point
62.44
pKa Acid
11.35
pKa Basic
0.22

No predicted protein targets found for this compound.

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