SCS-C000418
harzianumnone A
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Trichoderma harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
DOI:
10.1039/c8ra04865g
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
276.3 Da
Threshold ≤ 500
ALogP
0.45
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16O5
Molecular Weight:
276.2800 Da
SMILES:
Cc1cc(O)c2c(c1)[C@@H](O)[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1C2=O
InChIKey:
DCWFHKXKKWCTRD-URUFXOQFSA-N
InChI:
InChI=1S/C15H16O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,7,9,12-14,16-19H,1H3/t7-,9+,12+,13-,14-/m0/s1
Calculated Properties
ALogP:
0.454 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000418
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.