SCS-C006550
acutumosterol B
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
508.7 Da
Threshold ≤ 500
ALogP
4.46
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H52O6
Molecular Weight:
508.7400 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]3[C@H](O)C[C@]12C
InChIKey:
KAHXRRMYNXMIAB-HZEAJEDBSA-N
InChI:
InChI=1S/C30H52O6/c1-17(8-9-18(2)27(4,5)36-19(3)31)22-10-11-23-21-14-25(34)30(35)15-20(32)12-13-29(30,7)26(21)24(33)16-28(22,23)6/h17-18,20-26,32-35H,8-16H2,1-7H3/t17-,18+,20+,21+,22?,23+,24-,25-,26-,28-,29-,30+/m1/s1
Calculated Properties
ALogP:
4.457 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006550
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 |
| Antibacterial | — | Staphylococcus aureus | Compounds 2, 7 and 14 have remarkable inhibitory effects on the hemolysin production of Staphylococcus aureus | 10.3390/md22010050 Marine Drugs |