SCS-C002269
libertellenone A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Pimarane and Isopimarane diterpenoids
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
Eutypella scoparia
(Bastoid fusarium polycoper)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Eutypella
Species
Eutypella scoparia
South China Sea
· -139m
· 18°42.878′N,111°2.797′E
Chinese Traditional and Herbal Drugs, 2011, 42(3), 432-436.
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.0 Da
Threshold ≤ 500
ALogP
3.21
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.0000 Da
SMILES:
C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CC[C@@H](O)[C@]3(C)[C@@]2(O)CC1
InChIKey:
WHYSSVCGJDEXGB-HOLAOCEGSA-N
InChI:
InChI=1S/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)8-7-13(21)19(16,20)5/h6,11,13,21,23-24H,1,7-10H2,2-5H3/t13-,18+,19+,20-/m1/s1
Calculated Properties
ALogP:
3.212 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002269
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Pimarane and Isopimarane diterpenoids
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 | IC50 | SF-268,MCF-7,NCI-H460 | 20.5 μM | — |