SCS-C008094
1,10-dihydroxy-8-methyl-dibenz[b,e]oxepin-6,11-dione
Pathway: Polyketides
Superclass: Xanthones
Class: Methyl xanthones
Chemical Structure
![Structure of 1,10-dihydroxy-8-methyl-dibenz[b,e]oxepin-6,11-dione](/scsmarinenp/static/images/structures/SCS-C008094.png)
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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
mangrove endophytic fungus GX4-1B
(NA)
Original source name: mangrove endophytic fungus (No. GX4-1B) (isolated from Bruguiera gymnoihiza (L.) Savigny.)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Lasiodiplodia
Species
NA
South China Sea
DOI:
10.1002/mrc.2605
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
270.2 Da
Threshold ≤ 500
ALogP
2.03
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:
C15H10O5
Molecular Weight:
270.2400 Da
SMILES:
Cc1cc(O)c2c(=O)c3c(O)cccc3oc(=O)c2c1
InChIKey:
SBVHATZBEAFAKD-UHFFFAOYSA-N
InChI:
InChI=1S/C15H10O5/c1-7-5-8-12(10(17)6-7)14(18)13-9(16)3-2-4-11(13)20-15(8)19/h2-6,16-17H,1H3
Calculated Properties
ALogP:
2.026 lipophilicity
TPSA:
87.74 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008094
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Xanthones
NPClassifier Class:
Methyl xanthones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.