Sarcoaldosterol B - Compound Card

Sarcoaldosterol B

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Sarcoaldosterol B

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C
InChI InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28-/m0/s1
InChIKey VIJCVYMDNFFBAQ-QVZDPOQSSA-N
Formula C28H50O4
HBA 4
HBD 4
MW 450.7
Rotatable Bonds 5
TPSA 80.92
LogP 4.77
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 450.37
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sarcophyton acutum Alcyoniidae Animalia 339019

Showing of synonyms

  • Zidan S. A. H, Abdelhamid R. A, et al. (2020). Cytotoxic polyhydroxy sterols from the Egyptian Red Sea soft coral Sarcophyton acutum. Fitoterapia, 2020, 147, 104765.. [View] [PubMed]
Pubchem: 10718409

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 450.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.84
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.81

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.06
Plasma Protein Binding
91.6
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.38
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.64
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.69
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.72
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-58.57
Rat (Acute)
3.03
Rat (Chronic Oral)
2.22
Fathead Minnow
3.7
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
459.74
Hydration Free Energy
-3.19
Log(D) at pH=7.4
4.61
Log(P)
5.81
Log S
-4.7
Log(Vapor Pressure)
-9.61
Melting Point
175.53
pKa Acid
9.34
pKa Basic
8.67
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8277
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7807
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7764
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7705
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7634
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 4 0.7493
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7424
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7227

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