SCS-C003928
sinulacetate
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia polydactyla
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia polydactyla
Xisha Islands
DOI:
10.3390/md16040103
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
386.5 Da
Threshold ≤ 500
ALogP
5.31
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H34O4
Molecular Weight:
386.5320 Da
SMILES:
C=C1CC/C=C(\C)[C@@H](OC(C)=O)[C@H](OC(C)=O)/C(C(C)C)=C\[C@@H]2C(C)=CC[C@@H]12
InChIKey:
VUNYMSGIHBIZHU-LFMXTFJGSA-N
InChI:
InChI=1S/C24H34O4/c1-14(2)21-13-22-16(4)11-12-20(22)15(3)9-8-10-17(5)23(27-18(6)25)24(21)28-19(7)26/h10-11,13-14,20,22-24H,3,8-9,12H2,1-2,4-7H3/b17-10+,21-13-/t20-,22+,23+,24+/m0/s1
Calculated Properties
ALogP:
5.311 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5833 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003928
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.