SCS-C007729
tricycloalternarene 3b
Pathway: 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
Alternaria alstroemeriae
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
Alternaria alstroemeriae
South China Sea
DOI:
10.1002/cbdv.202501369
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.5 Da
Threshold ≤ 500
ALogP
4.47
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O3
Molecular Weight:
330.4680 Da
SMILES:
CC(C)=CCC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3
InChIKey:
JNGUWPGWCNEMPR-GCQDIAHQSA-N
InChI:
InChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-19(24-21)9-8-18(22)20(16)23/h6,10,14,17-18,22H,5,7-9,11-12H2,1-4H3/t14-,17+,18-,21-/m1/s1
Calculated Properties
ALogP:
4.472 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007729
NPClassifier Pathway:
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.