Sarcopyranoid A - Compound Card

Sarcopyranoid A

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Sarcopyranoid A

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles C/C/1=C\[C@H]2O[C@](C)(CC[C@H]2C(C)C)[C@H](CC[C@]2([C@H](CC1)O2)C)O
InChI InChI=1S/C20H34O3/c1-13(2)15-8-10-19(4)17(21)9-11-20(5)18(23-20)7-6-14(3)12-16(15)22-19/h12-13,15-18,21H,6-11H2,1-5H3/b14-12+/t15-,16+,17-,18-,19+,20-/m0/s1
InChIKey FSYUFQNZYYGMNL-OJTYPTTQSA-N
Formula C20H34O3
HBA 3
HBD 1
MW 322.49
Rotatable Bonds 1
TPSA 41.99
LogP 4.24
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 322.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sarcophyton trocheliophorum Alcyoniidae Animalia 205097

Showing of synonyms

  • Zidan S. A. H, Abdelhamid R. A, et al. (2019). Diterpenes and sterols from the Red Sea soft coral Sarcophyton trocheliophorum and their cytotoxicity and anti-leishmanial activities. Nat Prod Res, 2019,33(20), 3029-3032.. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C12C(O2)CCCC3CCCC(O3)C=CCC1

Level: 0

Mol. Weight: 322.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.0
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.44
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.3
Plasma Protein Binding
34.85
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
Substrate
CYP 2C9 Inhibitor
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
17.17
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.82
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.26
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.42
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
-0.78
Rat (Acute)
1.72
Rat (Chronic Oral)
1.39
Fathead Minnow
3.89
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
363.81
Hydration Free Energy
-3.87
Log(D) at pH=7.4
3.55
Log(P)
4.44
Log S
-4.32
Log(Vapor Pressure)
-4.69
Melting Point
92.97
pKa Acid
8.17
pKa Basic
5.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.8109
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7820
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7591
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7514
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7424
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7348

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