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SCS-C006549

24ξ-methyl cholestane-3β,5α,6β,25-tetrol-25-monoacetate

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

Structure of 24ξ-methyl cholestane-3β,5α,6β,25-tetrol-25-monoacetate
Loading 3D structure...
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

Lobophytum catalai (NA)
Original source name: Lobophytum catalai Tixier-Durivault | L. catalai
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum catalai
Offshore Hainan Island  · -15 m  · 18°15′ N, 109°30′ E
DOI: 10.3390/md22010050  · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight
492.7 Da
Threshold ≤ 500
ALogP
5.49
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C30H52O5
Molecular Weight:
492.7410 Da
SMILES:
CC(=O)OC(C)(C)[C@@H](C)CC[C@@H](C)C1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
NTYRSMDNACWFJE-YQPZHIPTSA-N
InChI:
InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23?,24+,25+,26-,28-,29-,30+/m1/s1
Calculated Properties
ALogP:
5.486 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
4 (0 aromatic)
Chiral Centers:
11
Fsp³:
0.9667 fraction sp³ carbon

Database Information

Compound ID:
SCS-C006549
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids Ergostane 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 parauberis KSP28 — Structured numeric value is not available in this record; see the primary reference. 10.3390/md22010050 Marine Drugs
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Structure enlarged