SCS-C001887
sinularolide D
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
Lobophytum crassum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
Sanya
· -20 m
DOI:
10.1021/np800081p
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.4 Da
Threshold ≤ 500
ALogP
3.46
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.4000 Da
SMILES:
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(CO)O[C@H]3C[C@H]12
InChIKey:
PRUIDJLINDRLON-MKSAAGMNSA-N
InChI:
InChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m1/s1
Calculated Properties
ALogP:
3.461 lipophilicity
TPSA:
59.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001887
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.