SCS-C001767
Eremophilane sesquiterpene [34]
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Chemical Structure
![Structure of Eremophilane sesquiterpene [34]](/scsmarinenp/static/images/structures/SCS-C001767.png)
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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
5.00
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/CCC(C)CC)CC[C@@H]2C(=O)O
InChIKey:
DXPNTMBJXVSKRN-GMUBOKCNSA-N
InChI:
InChI=1S/C27H36O6/c1-6-17(2)8-7-9-18(3)10-13-25(30)33-24-12-11-21(26(31)32)27(5)15-20(19(4)16-28)23(29)14-22(24)27/h9-10,13-14,16-17,20-21,24H,4,6-8,11-12,15H2,1-3,5H3,(H,31,32)/b13-10+,18-9+/t17?,20-,21+,24+,27+/m0/s1
Calculated Properties
ALogP:
4.998 lipophilicity
TPSA:
97.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
10
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001767
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.