SCS-C007078
(1R,3R,4S,7E,11E)-4-hydroxy-3-methoxycembra-7,11,15-triene
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
Sinularia crassa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia crassa
South China Sea
· -15m
DOI:
10.1016/j.bioorg.2020.104281
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.5 Da
Threshold ≤ 500
ALogP
5.58
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H36O2
Molecular Weight:
320.5170 Da
SMILES:
C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC)C1
InChIKey:
OMQXWNAOHVCSNQ-ZKSQPNIRSA-N
InChI:
InChI=1S/C21H36O2/c1-16(2)19-13-12-18(4)10-7-9-17(3)11-8-14-21(5,22)20(15-19)23-6/h10-11,19-20,22H,1,7-9,12-15H2,2-6H3/b17-11+,18-10+/t19-,20+,21-/m1/s1
Calculated Properties
ALogP:
5.582 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007078
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.