SCS-C003306
pleosporallin D
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Humulane sesquiterpenoids
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
unidentified order Pleosporales
(NA)
Original source name: Unknown sp.|unidentified species of Order Pleosporales
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
NA
Species
NA
Hainan Island
DOI:
10.1016/j.tetlet.2015.09.079
· Tetrahedron Letters
Unknown sp.
(NA)
Original source name: Unknown sp.|unidentified species of Order Pleosporales
Hainan Island
DOI:
10.1016/j.tetlet.2015.09.079
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
376.5 Da
Threshold ≤ 500
ALogP
2.15
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H32O5
Molecular Weight:
376.4930 Da
SMILES:
CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O
InChIKey:
PTAHXVJYOLFJAH-USZQNJHSSA-N
InChI:
InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h5,9,14-15,17-19,23,25-26H,6-8,10-11H2,1-4H3/t14-,15-,17+,18+,19+,21+,22-/m0/s1
Calculated Properties
ALogP:
2.146 lipophilicity
TPSA:
90.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003306
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Humulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.