SCS-C001534
Alternethanoxin A
Pathway: Shikimates and Phenylpropanoids
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 versicolor SCSIO 41018
(coral-associated fungus)
Original source name: Aspergillus versicolor SCSIO 41018; Callyspongia sp. (sponge)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
Xuwen
DOI:
10.1039/c9ob00110g
· Organic & Biomolecular Chemistry
Callyspongia sp.
(NA)
Original source name: Aspergillus versicolor SCSIO 41018; Callyspongia sp. (sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Callyspongiidae
Genus
Callyspongia
Species
NA
Xuwen
DOI:
10.1039/c9ob00110g
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.3 Da
Threshold ≤ 500
ALogP
2.36
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14O6
Molecular Weight:
302.2800 Da
SMILES:
COc1cccc2c1[C@H](O)Oc1c(O)cc(C(C)=O)c(O)c1-2
InChIKey:
VCSBQDYZRLMMNP-MRXNPFEDSA-N
InChI:
InChI=1S/C16H14O6/c1-7(17)9-6-10(18)15-13(14(9)19)8-4-3-5-11(21-2)12(8)16(20)22-15/h3-6,16,18-20H,1-2H3/t16-/m1/s1
Calculated Properties
ALogP:
2.359 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001534
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.