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SCS-C000154

4α-methyl-3β,8β-dihydroxy-5α-ergost-24(28)-en-23-one

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids
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Chemical Structure

Structure of 4α-methyl-3β,8β-dihydroxy-5α-ergost-24(28)-en-23-one
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Sinularia depressa (soft coral)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia depressa
Xisha Islands  · -20m
DOI: 10.1016/j.steroids.2023.109182  · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight
444.7 Da
Threshold ≤ 500
ALogP
6.17
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C29H48O3
Molecular Weight:
444.7000 Da
SMILES:
C=C(C(=O)C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@@]21O)C(C)C
InChIKey:
CPNMVAGVVQFNGT-MDQGGXTOSA-N
InChI:
InChI=1S/C29H48O3/c1-17(2)19(4)24(31)16-18(3)21-8-9-25-27(21,6)14-12-26-28(7)13-11-23(30)20(5)22(28)10-15-29(25,26)32/h17-18,20-23,25-26,30,32H,4,8-16H2,1-3,5-7H3/t18-,20+,21-,22+,23+,25-,26-,27-,28+,29-/m1/s1
Calculated Properties
ALogP:
6.175 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4 (0 aromatic)
Chiral Centers:
10
Fsp³:
0.8966 fraction sp³ carbon

Database Information

Compound ID:
SCS-C000154
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.
Activity Assay Target / model Result Reference
Antibacterial MIC Streptococcus pyogenes ATCC 12344 > 500.0 μM 10.1016/j.steroids.2023.109182 Steroids
Antibacterial MIC Streptococcus pyogenes ATCC 12344 250.0 μM 10.1016/j.steroids.2023.109182 Steroids
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Structure enlarged