SCS-C000933
microeunicellol B
Pathway: Terpenoids
Superclass: 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
Streptomyces albogriseolus
(bacterial symbiont)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces albogriseolus
Weizhou Island
DOI:
10.1021/acs.jnatprod.0c00147
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
362.5 Da
Threshold ≤ 500
ALogP
3.50
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O5
Molecular Weight:
362.5000 Da
SMILES:
C=C1CC[C@@H](C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12
InChIKey:
FOHWARMRVFHGNY-CNGIZHKNSA-N
InChI:
InChI=1S/C21H30O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,12,15,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t15-,17+,18+,19+/m0/s1
Calculated Properties
ALogP:
3.496 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000933
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
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 | — | MDA-MB-231 | 8.6 μM | 10.1021/acs.jnatprod.0c00147 Journal of Natural Products |