SCS-C000844
penicisochroman I
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic 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
Aspergillus insuetus SD-512
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus insuetus
South China Sea
· -1331m
DOI:
10.1002/cbdv.202100512
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.3 Da
Threshold ≤ 500
ALogP
0.67
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O5
Molecular Weight:
282.3300 Da
SMILES:
C[C@H](O)[C@@H](O)c1ccc2c(c1CO)OC(C(C)(C)O)C2
InChIKey:
JOHWLVUKAYKVGY-XTWJBHNRSA-N
InChI:
InChI=1S/C15H22O5/c1-8(17)13(18)10-5-4-9-6-12(15(2,3)19)20-14(9)11(10)7-16/h4-5,8,12-13,16-19H,6-7H2,1-3H3/t8-,12?,13+/m0/s1
Calculated Properties
ALogP:
0.667 lipophilicity
TPSA:
90.15 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000844
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic 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 | — | KB | — Structured numeric value is not available in this record; see the primary reference. | 10.1002/cbdv.202100512 Chemistry & Biodiversity |