SCS-C001947
Topsensterol A
Pathway: Terpenoids
Superclass: Triterpenoids
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
Topsentia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Topsentia
Species
NA
Xuwen
DOI:
10.3390/md14080146
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
562.7 Da
Threshold ≤ 500
ALogP
3.55
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H50O8
Molecular Weight:
562.7000 Da
SMILES:
COC(=O)/C=C(\C(=O)OC)C(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C
InChIKey:
KZZUVRXINUABBO-PJSOXYEYSA-N
InChI:
InChI=1S/C32H50O8/c1-17(19(29(38)40-7)14-25(35)39-6)8-9-18(2)20-10-12-32(5)22-15-23(33)26-28(37)27(36)24(34)16-30(26,3)21(22)11-13-31(20,32)4/h11,14,17-18,20,22-24,26-28,33-34,36-37H,8-10,12-13,15-16H2,1-7H3/b19-14-/t17?,18-,20-,22-,23+,24+,26+,27-,28-,30-,31-,32+/m1/s1
Calculated Properties
ALogP:
3.554 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001947
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antitumor | — | SGC-7901; K562 | no cytotoxicity | 10.3390/md14080146 Marine Drugs |