SCS-C002032
sarcophytolide
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
Sarcophyton mililatensis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton mililatensis
Weizhou Island
/, 2018.
Drug-likeness (Lipinski Ro5)
Molecular Weight
312.5 Da
Threshold ≤ 500
ALogP
6.28
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H32O
Molecular Weight:
312.5000 Da
SMILES:
C=C1C[C@H]2/C=C(\C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC2=C1C
InChIKey:
GKVRPEUJOMORMB-ATQWNMQFSA-N
InChI:
InChI=1S/C22H32O/c1-15-8-6-9-16(2)12-19-13-17(3)18(4)20(19)14-21-22(5,23-21)11-7-10-15/h10,12,19,21H,3,6-9,11,13-14H2,1-2,4-5H3/b15-10+,16-12+/t19-,21-,22-/m1/s1
Calculated Properties
ALogP:
6.283 lipophilicity
TPSA:
12.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002032
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.