SCS-C001768
Eremophilane sesquiterpene [35]
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Chemical Structure
![Structure of Eremophilane sesquiterpene [35]](/scsmarinenp/static/images/structures/SCS-C001768.png)
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
Xylaria sp. BL321
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Xylaria
Species
NA
South China Sea
DOI:
10.3390/md10020340
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
456.6 Da
Threshold ≤ 500
ALogP
4.85
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H36O6
Molecular Weight:
456.5790 Da
SMILES:
C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C=C/C(C)C(C)CC)CC[C@@H]2C(=O)O
InChIKey:
PHXQNFSQKWPZCY-JVZQFBKBSA-N
InChI:
InChI=1S/C27H36O6/c1-7-16(2)17(3)9-8-10-18(4)26(32)33-24-12-11-21(25(30)31)27(6)14-20(19(5)15-28)23(29)13-22(24)27/h8-10,13,15-17,20-21,24H,5,7,11-12,14H2,1-4,6H3,(H,30,31)/b9-8+,18-10+/t16?,17?,20-,21+,24+,27+/m0/s1
Calculated Properties
ALogP:
4.854 lipophilicity
TPSA:
97.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
9
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001768
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.