SCS-C002085
dendrodochol B
Pathway: Polyketides
Superclass: Miscellaneous polyketides
Class: Miscellaneous polyketides
Chemical Structure
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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.
Source Information
Lopadostoma pouzarii 168CLC-57.3
(sponge)
Original source name: Lopadostoma pouzarii strain 168CLC-57.3
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Lopadostoma
Species
Lopadostoma pouzarii
South China Sea
DOI:
10.3390/molecules27217650
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.3 Da
Threshold ≤ 500
ALogP
0.39
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22O4
Molecular Weight:
254.3200 Da
SMILES:
C/C=C/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO
InChIKey:
NSRGKZSBLPAZRE-KIAXAYBVSA-N
InChI:
InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h2-7,10-18H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12+,13+,14-/m0/s1
Calculated Properties
ALogP:
0.386 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002085
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Miscellaneous polyketides
NPClassifier Class:
Miscellaneous polyketides
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 | — | PC-3 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27217650 Molecules |