SCS-C008371
16-hydroxycembra-1,3,7,11-tetraene
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
Sinularia humilis
(NA)
Original source name: Sinularia humilis | S. humilis
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia humilis
South China Sea
DOI:
10.1021/acs.joc.0c02742
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
1
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=C(\[C@@H](C)CO)CC/C(C)=C/CC/C(C)=C/CC1
InChIKey:
IPAQYLVEKUYTDW-SOGHNPHZSA-N
InChI:
InChI=1S/C20H32O/c1-16-7-5-9-17(2)11-13-20(19(4)15-21)14-12-18(3)10-6-8-16/h7,10-11,13,19,21H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+,20-13+/t19-/m0/s1
Calculated Properties
ALogP:
5.734 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008371
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.