SCS-C006390
gibberosin D
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Xeniaphyllane 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 hirta
(Sinularia brevicaulis)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia hirta
South China Sea
· ?15 m to ?20 m
DOI:
10.3390/md20040272
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
362.5 Da
Threshold ≤ 500
ALogP
4.61
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H34O4
Molecular Weight:
362.5100 Da
SMILES:
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)(C)OC(C)=O
InChIKey:
DDLAWTMZVGTWMK-XWCXQPFMSA-N
InChI:
InChI=1S/C22H34O4/c1-14-7-8-19-22(6,26-19)12-9-17-16(14)13-21(17,5)18(24)10-11-20(3,4)25-15(2)23/h16-17,19H,1,7-13H2,2-6H3/t16-,17-,19-,21-,22-/m0/s1
Calculated Properties
ALogP:
4.607 lipophilicity
TPSA:
55.90 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006390
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Xeniaphyllane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.