SCS-C008082
Bacillosporin D
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Duclauxin and derivatives
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
Fungi sp. SBE-14
(NA)
Original source name: unidentified mangrove endophytic fungus
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Lasiodiplodia
Species
NA
South China Sea
DOI:
10.1002/mrc.1976
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
504.4 Da
Threshold ≤ 500
ALogP
2.01
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C26H16O11
Molecular Weight:
504.4030 Da
SMILES:
Cc1cc(O)c2c3c1C(=O)CC1(O)Oc4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5=O)C31COC2=O
InChIKey:
XNMZENQWGOHLRQ-UHFFFAOYSA-N
InChI:
InChI=1S/C26H16O11/c1-7-3-10(28)15-18-12(7)11(29)5-26(34)25(18,6-35-22(15)31)19-20(30)17-16-13(21(19)37-26)8(2)4-9(27)14(16)23(32)36-24(17)33/h3-4,27-28,30,34H,5-6H2,1-2H3
Calculated Properties
ALogP:
2.008 lipophilicity
TPSA:
176.89 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
11
Rotatable Bonds:
0
Ring Count:
7
(3 aromatic)
Chiral Centers:
2
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008082
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Duclauxin and derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.