SCS-C001860
Euplexaurene D
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
Lemnalia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
NA
Xisha Islands
· -10 m
DOI:
10.3390/md19060294
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.5 Da
Threshold ≤ 500
ALogP
5.19
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@]23CC[C@@](C)(O)[C@H]2[C@H]13
InChIKey:
SJWZGOXPDNUFCG-JSUHAEARSA-N
InChI:
InChI=1S/C20H34O/c1-13(2)7-6-8-14(3)16-10-9-15(4)20-12-11-19(5,21)18(20)17(16)20/h7,14-18,21H,6,8-12H2,1-5H3/t14-,15+,16-,17+,18-,19-,20+/m1/s1
Calculated Properties
ALogP:
5.192 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:
7
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001860
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.