SCS-C002086
1-Oacetyl 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
296.4 Da
Threshold ≤ 500
ALogP
0.96
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H24O5
Molecular Weight:
296.3630 Da
SMILES:
C/C=C/C=C/C=C/[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@@H]1CO
InChIKey:
LWXBTDSMLHVOQJ-XHHDQSNTSA-N
InChI:
InChI=1S/C16H24O5/c1-3-4-5-6-7-8-12-9-14(21-11(2)18)16(20)15(19)13(12)10-17/h3-8,12-17,19-20H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13-,14-,15-,16+/m1/s1
Calculated Properties
ALogP:
0.957 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002086
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 |