SCS-C008380
nardosinanol A
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
218.3 Da
Threshold ≤ 500
ALogP
4.06
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O
Molecular Weight:
218.3400 Da
SMILES:
C[C@@H]1COC2=C1[C@@]1(C)C(=CCC[C@@H]1C)CC2
InChIKey:
SHDASWCVGGMYEP-JRPNMDOOSA-N
InChI:
InChI=1S/C15H22O/c1-10-9-16-13-8-7-12-6-4-5-11(2)15(12,3)14(10)13/h6,10-11H,4-5,7-9H2,1-3H3/t10-,11+,15-/m1/s1
Calculated Properties
ALogP:
4.063 lipophilicity
TPSA:
9.23 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008380
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.