SCS-C007100
1-epi-depressin
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Casbane 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
Sinularia erecta
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia erecta
South China Sea
DOI:
10.1016/j.bioorg.2021.105028
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.5 Da
Threshold ≤ 500
ALogP
5.63
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O
Molecular Weight:
286.4590 Da
SMILES:
C/C1=C\CC(=O)/C(C)=C/C2C(CC/C(C)=C/CC1)C2(C)C
InChIKey:
UJRRNBNNVPPTBX-OWCKOXQKSA-N
InChI:
InChI=1S/C20H30O/c1-14-7-6-8-15(2)10-12-19(21)16(3)13-18-17(11-9-14)20(18,4)5/h7,10,13,17-18H,6,8-9,11-12H2,1-5H3/b14-7+,15-10+,16-13+
Calculated Properties
ALogP:
5.631 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:
2
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007100
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Casbane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.