Sclerophytin A - Compound Card

Sclerophytin A

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Sclerophytin A

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Eunicellin-Type Diterpene
Canonical Smiles C=C1CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C)(O)CC[C@@H]([C@@](C1)(C)O)O)C(C)C
InChI InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19-,20+/m1/s1
InChIKey BEAXQAULPSVWQY-QXXRKKQISA-N
Formula C20H34O4
HBA 4
HBD 3
MW 338.49
Rotatable Bonds 1
TPSA 69.92
LogP 2.66
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 338.25
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: 11325231

No compound-protein relationship available.

Structure

SMILES: C=C1CCCC(C12)C3CCCCCCC2O3

Level: 0

Mol. Weight: 338.49 g/mol

Antimigratory

Absorption

Caco-2 (logPapp)
-4.61
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.62
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.15

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.96
Plasma Protein Binding
53.12
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
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
12.39
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.52
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.18
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.12
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
-0.56
Rat (Acute)
3.1
Rat (Chronic Oral)
1.46
Fathead Minnow
3.7
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
397.2
Hydration Free Energy
-7.05
Log(D) at pH=7.4
2.8
Log(P)
3.32
Log S
-3.66
Log(Vapor Pressure)
-7.83
Melting Point
161.33
pKa Acid
9.87
pKa Basic
7.67
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8630
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8630
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7943
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7943
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7862
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7862
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7336
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7336
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7327
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7327
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7126
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7126
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7100
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7100
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7059
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7059

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