SCS-C008072
lemnardosinane A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane sesquiterpenoids
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
Lemnalia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
NA
South China Sea
DOI:
10.1021/acs.joc.0c02463
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.4 Da
Threshold ≤ 500
ALogP
1.62
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O3
Molecular Weight:
252.3540 Da
SMILES:
CC1=C[C@@]2(C)[C@@H](C)CC[C@@H]3[C@@]1(O)[C@@H](O)CC[C@@]32O
InChIKey:
DWUFGUWJHAZPTO-VUJLMQJESA-N
InChI:
InChI=1S/C15H24O3/c1-9-4-5-11-14(17)7-6-12(16)15(11,18)10(2)8-13(9,14)3/h8-9,11-12,16-18H,4-7H2,1-3H3/t9-,11-,12-,13-,14+,15+/m0/s1
Calculated Properties
ALogP:
1.616 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008072
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
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 |
|---|---|---|---|---|
| Non-bioactivity property | — | transgenic fluorescent zebrafish [Tg(vegfr2:GFP)] with PTK787-induced vascular injury | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acs.joc.0c02463 The Journal of Organic Chemistry |