SCS-C004265
cochphthester F
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
Curvularia lunata
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Curvularia lunata
Weizhou Island
DOI:
10.1007/s10126-016-9703-y
· Marine Biotechnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
1449.4 Da
Threshold ≤ 500
ALogP
5.79
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
31
Threshold ≤ 10
3 violations (MW, ALogP, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C73H76O31
Molecular Weight:
1449.3800 Da
SMILES:
COC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO
InChIKey:
BTZZSKVEUNMWSI-UHFFFAOYSA-N
InChI:
InChI=1S/C73H76O31/c1-87-62(75)50-14-2-3-15-51(50)63(76)95-40-29-89-30-41-97-66(79)54-18-6-7-19-55(54)67(80)99-44-33-91-34-45-101-70(83)58-22-10-11-23-59(58)71(84)103-48-37-93-38-49-104-73(86)61-25-13-12-24-60(61)72(85)102-47-36-92-35-46-100-69(82)57-21-9-8-20-56(57)68(81)98-43-32-90-31-42-96-65(78)53-17-5-4-16-52(53)64(77)94-39-28-88-27-26-74/h2-25,74H,26-49H2,1H3
Calculated Properties
ALogP:
5.791 lipophilicity
TPSA:
391.21 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
31
Rotatable Bonds:
47
Ring Count:
6
(6 aromatic)
Chiral Centers:
0
Fsp³:
0.3425 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004265
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.