SCS-C007093
5-deoxy-10-oxo-11,12-dihydrodepressin
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
Sclerophytum erectum
(soft coral)
Original source name: Sinularia erecta
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum erectum
South China Sea
DOI:
10.1016/j.bioorg.2021.105028
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.71
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C/C1=C\[C@@H]2[C@H](CC[C@H](C)CC(=O)C/C(C)=C/CC1)C2(C)C
InChIKey:
RIBJVPRAHSZYTR-UPIPDKNKSA-N
InChI:
InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-19-18(20(19,4)5)10-9-16(3)12-17(21)11-14/h7,13,16,18-19H,6,8-12H2,1-5H3/b14-7+,15-13+/t16-,18-,19+/m0/s1
Calculated Properties
ALogP:
5.711 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007093
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.