SCS-C002422
Anhydro flavomannin-quinone-6,6'-dimethyl ether
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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 sp. EGF15-0-3
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
Acta Scientiarum Naturalium Universitatis Sunyatseni, 2022, 61(4):70-78.
Drug-likeness (Lipinski Ro5)
Molecular Weight
570.5 Da
Threshold ≤ 500
ALogP
4.31
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H26O10
Molecular Weight:
570.5500 Da
SMILES:
COc1cc2c(c(O)c1-c1c(OC)cc3cc4c(c(O)c3c1O)C(=O)CC(C)(O)C4)C(=O)c1c(O)cc(C)cc1C2=O
InChIKey:
WPQUXKWOOKWRCH-UHFFFAOYSA-N
InChI:
InChI=1S/C32H26O10/c1-12-5-15-23(17(33)6-12)30(38)24-16(27(15)35)9-20(42-4)26(31(24)39)25-19(41-3)8-13-7-14-10-32(2,40)11-18(34)21(14)28(36)22(13)29(25)37/h5-9,33,36-37,39-40H,10-11H2,1-4H3
Calculated Properties
ALogP:
4.310 lipophilicity
TPSA:
170.82 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
10
Rotatable Bonds:
3
Ring Count:
6
(4 aromatic)
Chiral Centers:
1
Fsp³:
0.2188 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002422
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 | — | — | — Structured numeric value is not available in this record; see the primary reference. | — |