SCS-C006678
sarcoehrenolide Q
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Sarcophyton ehrenbergi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton ehrenbergi
South China Sea
· -20 m
· 20°54′–21°10′ N, 109°00′–109°15′ E
DOI:
10.3390/md23040170
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
374.5 Da
Threshold ≤ 500
ALogP
5.46
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H34O4
Molecular Weight:
374.5210 Da
SMILES:
COC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)C[C@@H](OC(C)=O)/C(C)=C/CC1
InChIKey:
VWVPFUIIXYABRP-DDYCEAFKSA-N
InChI:
InChI=1S/C23H34O4/c1-16(2)21-14-13-17(3)9-7-11-20(23(25)26-6)12-8-10-18(4)22(15-21)27-19(5)24/h10-11,13-14,16,22H,7-9,12,15H2,1-6H3/b17-13+,18-10+,20-11-,21-14+/t22-/m1/s1
Calculated Properties
ALogP:
5.457 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5652 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006678
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.