SCS-C001324
verrucosidinol acetate
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
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
Penicillium sp. SCSIO 41413
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Weizhou Island
DOI:
10.3390/md21010027
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
476.6 Da
Threshold ≤ 500
ALogP
3.63
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H36O8
Molecular Weight:
476.6000 Da
SMILES:
COc1c(C)c(C(C)(O)[C@@H](OC(C)=O)/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)oc(=O)c1C
InChIKey:
BWFBYMWNGMAUMC-KHGFTXIWSA-N
InChI:
InChI=1S/C26H36O8/c1-13(12-24(7)23-26(9,34-23)17(5)33-24)11-14(2)20(31-18(6)27)25(8,29)21-15(3)19(30-10)16(4)22(28)32-21/h11-12,17,20,23,29H,1-10H3/b13-12+,14-11+/t17-,20+,23+,24+,25?,26-/m1/s1
Calculated Properties
ALogP:
3.632 lipophilicity
TPSA:
107.73 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
7
Ring Count:
3
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6154 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001324
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.