Sclerophytin F methyl ether - Compound Card

Sclerophytin F methyl ether

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Sclerophytin F methyl ether

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Eunicellin-Type Diterpene
Canonical Smiles CO[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C
InChI InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKey OEUGMHUKLQIMAL-FQOJGSFKSA-N
Formula C21H36O4
HBA 4
HBD 2
MW 352.52
Rotatable Bonds 2
TPSA 58.92
LogP 3.31
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 352.26
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: 46888486

No compound-protein relationship available.

Structure

SMILES: C=C1CCCC(C12)C3CCCCCCC2O3

Level: 0

Mol. Weight: 352.52 g/mol

Antimigratory

Absorption

Caco-2 (logPapp)
-4.47
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.620
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.29

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.900
Plasma Protein Binding
51.99
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
15.190
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.020
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.370
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.460
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
-1.700
Rat (Acute)
3.010
Rat (Chronic Oral)
1.150
Fathead Minnow
3.750
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
391.960
Hydration Free Energy
-4.170
Log(D) at pH=7.4
3.210
Log(P)
4.07
Log S
-3.9
Log(Vapor Pressure)
-6.87
Melting Point
149.34
pKa Acid
10.46
pKa Basic
6.94
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 0.8898
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8898
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8334
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8334
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7775
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7775
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7376
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7376
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7354
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7354
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7337
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7337
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7313
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7313
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7278
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7278
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7127
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7127
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7040
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7040
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7002
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7002
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7000
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7000

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