SCS-C006655
(±)-photodeoxytridachione
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 4-pyrone derivatives
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
Placobranchus ocellatus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Sacoglossa
Family
Plakobranchidae
Genus
Plakobranchus
Species
Plakobranchus ocellatus
South China Sea
· shallow water
DOI:
10.1007/s42995-023-00179-w
· Marine Life Science & Technology
Drug-likeness (Lipinski Ro5)
Molecular Weight
342.5 Da
Threshold ≤ 500
ALogP
5.09
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H30O3
Molecular Weight:
342.4790 Da
SMILES:
CC/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C
InChIKey:
MKULNXUVQXEUEY-UXCDBTPASA-N
InChI:
InChI=1S/C22H30O3/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19-14(4)17(23)15(5)20(24-8)25-19/h10-11,16,18H,9H2,1-8H3/b12-10+/t16-,18+,21-,22+/m0/s1
Calculated Properties
ALogP:
5.091 lipophilicity
TPSA:
39.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.5909 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006655
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
4-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.