SCS-C001113
orsaldechlorin C
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Prenyl quinone 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
Acremonium sclerotigenum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Acremonium
Species
Acremonium sclerotigenum
Beibu Gulf
DOI:
10.1016/j.fitote.2022.105201
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
268.7 Da
Threshold ≤ 500
ALogP
2.56
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H13ClO4
Molecular Weight:
268.6900 Da
SMILES:
C/C(C=O)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey:
CADSTEQGVFSCCA-XVNBXDOJSA-N
InChI:
InChI=1S/C13H13ClO4/c1-7(5-15)3-4-9-12(17)10(6-16)8(2)11(14)13(9)18/h3,5-6,17-18H,4H2,1-2H3/b7-3+
Calculated Properties
ALogP:
2.560 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001113
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Prenyl quinone meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.