SCS-C003109
isominiolutelide A
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Hainan Island
DOI:
10.1021/np300377b
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
506.5 Da
Threshold ≤ 500
ALogP
2.45
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H34O10
Molecular Weight:
506.5480 Da
SMILES:
COC(=O)O[C@@H]1CC2C(=C(C)[C@@H]3C[C@@]4(C)C(=O)O[C@H]5O[C@@H](C)C(=O)[C@H]([C@]13C)[C@]54O)CC(=O)OC2(C)C
InChIKey:
DHENTQQLYHBXHD-NWBAVXFMSA-N
InChI:
InChI=1S/C26H34O10/c1-11-13-8-17(27)36-23(3,4)14(13)9-16(34-22(30)32-7)25(6)15(11)10-24(5)20(29)35-21-26(24,31)19(25)18(28)12(2)33-21/h12,14-16,19,21,31H,8-10H2,1-7H3/t12-,14?,15-,16+,19+,21+,24-,25-,26-/m0/s1
Calculated Properties
ALogP:
2.450 lipophilicity
TPSA:
134.66 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003109
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.