SCS-C001766
Eremophilane sesquiterpene [33]
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Chemical Structure
![Structure of Eremophilane sesquiterpene [33]](/scsmarinenp/static/images/structures/SCS-C001766.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
442.6 Da
Threshold ≤ 500
ALogP
4.61
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:
C26H34O6
Molecular Weight:
442.5520 Da
SMILES:
C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C=C/C=C\CCC(C)CC)CC[C@@H]2C(=O)O
InChIKey:
QUAHWMKEEFBACJ-NAKIGCDQSA-N
InChI:
InChI=1S/C26H34O6/c1-5-17(2)10-8-6-7-9-11-24(29)32-23-13-12-20(25(30)31)26(4)15-19(18(3)16-27)22(28)14-21(23)26/h6-7,9,11,14,16-17,19-20,23H,3,5,8,10,12-13,15H2,1-2,4H3,(H,30,31)/b7-6-,11-9+/t17?,19-,20+,23+,26+/m0/s1
Calculated Properties
ALogP:
4.608 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:
0.5385 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001766
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.