SCS-C004347
euplexaurene A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cubebane sesquiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Euplexaura sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Euplexauridae
Genus
Euplexaura
Species
NA
Weizhou Island
DOI:
10.1038/s41598-017-12841-2
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.5 Da
Threshold ≤ 500
ALogP
5.05
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H34O
Molecular Weight:
290.4910 Da
SMILES:
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H](C)[C@]23[C@H]([C@H]12)[C@@H](C)C[C@@H]3O
InChIKey:
PZVPIRPZIOOHRC-BOIBCYCESA-N
InChI:
InChI=1S/C20H34O/c1-12(2)7-6-8-13(3)16-10-9-15(5)20-17(21)11-14(4)18(20)19(16)20/h7,13-19,21H,6,8-11H2,1-5H3/t13-,14+,15+,16-,17+,18+,19+,20+/m1/s1
Calculated Properties
ALogP:
5.048 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004347
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cubebane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.