SCS-C000046
Alterporriol K
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Alternaria sp. ZJ9-6B
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Zhanjiang Mangrove
DOI:
10.3390/md9050832
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
586.5 Da
Threshold ≤ 500
ALogP
3.15
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H26O11
Molecular Weight:
586.5000 Da
SMILES:
COc1c(-c2cc(O)c3c(c2OC)C(=O)c2cc(O)c(C)cc2C3=O)cc(O)c2c1C(=O)C1=C(C2=O)[C@@H](O)CC[C@@]1(C)O
InChIKey:
RONIZIJHGUREJH-MWOWJKGTSA-N
InChI:
InChI=1S/C32H26O11/c1-11-7-12-13(8-17(11)34)27(38)23-20(26(12)37)18(35)9-14(30(23)42-3)15-10-19(36)21-24(31(15)43-4)29(40)25-22(28(21)39)16(33)5-6-32(25,2)41/h7-10,16,33-36,41H,5-6H2,1-4H3/t16-,32+/m0/s1
Calculated Properties
ALogP:
3.153 lipophilicity
TPSA:
187.89 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
11
Rotatable Bonds:
3
Ring Count:
6
(3 aromatic)
Chiral Centers:
2
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000046
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
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 | MDA-MB-435 | 26.97 μM | 10.3390/md9050832 Marine Drugs |
| Antitumor | IC50 | MCF-7 | 29.11 μM | 10.3390/md9050832 Marine Drugs |