SCS-C008218
asperophiobolin K
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Ophiobolane sesterterpenoids
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. ZJ-68
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.9b00462
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
386.6 Da
Threshold ≤ 500
ALogP
4.84
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H38O3
Molecular Weight:
386.5760 Da
SMILES:
CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@]3(O)[C@H](C)C[C@@H](O)[C@@H]3/C(C=O)=C\C[C@@H]12
InChIKey:
UBNPMTQHPOHFMQ-TUSYHOFKSA-N
InChI:
InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)20-11-12-24(5)15-25(28)18(4)13-22(27)23(25)19(14-26)9-10-21(20)24/h6-9,14,17-18,20-23,27-28H,10-13,15H2,1-5H3/b8-6-,19-9-/t17-,18+,20+,21-,22+,23-,24+,25+/m0/s1
Calculated Properties
ALogP:
4.845 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7200 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008218
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Ophiobolane sesterterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.