SCS-C004552
scopararane D
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Pimarane and Isopimarane diterpenoids
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
Peroneutypa scoparia
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Peroneutypa
Species
Peroneutypa scoparia
South China Sea
DOI:
10.3390/md10030539
· Marine Drugs; Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.4 Da
Threshold ≤ 500
ALogP
3.21
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.4400 Da
SMILES:
C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)CC1
InChIKey:
XARJWEAKRVLXPB-XCXWGBRNSA-N
InChI:
InChI=1S/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6,11,13,21,23-24H,1,7-10H2,2-5H3/t13-,18-,19-,20+/m0/s1
Calculated Properties
ALogP:
3.212 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004552
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Pimarane and Isopimarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.