SCS-C008381
paralemnolin R
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Nardosinane sesquiterpenoids
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
Lemnalia flava
(soft coral)
Original source name: Lemnalia flava | L. flava
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
Lemnalia flava
South China Sea
· -15 m
DOI:
10.1021/acs.joc.8b02912
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
1.94
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.3380 Da
SMILES:
C[C@@H]1CO[C@]23C=CC(=O)[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O
InChIKey:
QVNUCHLUIPSCSL-BUBHRELISA-N
InChI:
InChI=1S/C15H22O3/c1-9-8-18-15-7-6-11(16)13(9)14(15,3)10(2)4-5-12(15)17/h6-7,9-10,12-13,17H,4-5,8H2,1-3H3/t9-,10+,12-,13+,14+,15+/m1/s1
Calculated Properties
ALogP:
1.944 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008381
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Nardosinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.