SCS-C000634
cladosporiumin I prime
Pathway: 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
Cladosporium sphaerospermum SW67
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
Cladosporium sphaerospermum
South China Sea
DOI:
10.1039/c8qo01104d
· Organic Chemistry Frontiers
Drug-likeness (Lipinski Ro5)
Molecular Weight
349.4 Da
Threshold ≤ 500
ALogP
2.02
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H27NO5
Molecular Weight:
349.4270 Da
SMILES:
CC(C)=C1NC(=O)[C@](C/C=C/C[C@H](C)O)([C@H]2CC(=O)O[C@@H](C)C2)C1=O
InChIKey:
IIYKLCYWWXLYAF-FQBVQAAZSA-N
InChI:
InChI=1S/C19H27NO5/c1-11(2)16-17(23)19(18(24)20-16,8-6-5-7-12(3)21)14-9-13(4)25-15(22)10-14/h5-6,12-14,21H,7-10H2,1-4H3,(H,20,24)/b6-5+/t12-,13-,14+,19+/m0/s1
Calculated Properties
ALogP:
2.025 lipophilicity
TPSA:
92.70 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000634
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
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 | — | human breast tumor cell lines | — Structured numeric value is not available in this record; see the primary reference. | 10.1039/c8qo01104d Organic Chemistry Frontiers |