SCS-C008382
Xishaflavalin A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane sesquiterpenoids | 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
266.3 Da
Threshold ≤ 500
ALogP
1.69
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O4
Molecular Weight:
266.3370 Da
SMILES:
C[C@@H]1C(=O)O[C@]23CCC(=O)[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O
InChIKey:
IPXDBGBJQFGISV-GUGUHVSSSA-N
InChI:
InChI=1S/C15H22O4/c1-8-4-5-11(17)15-7-6-10(16)12(14(8,15)3)9(2)13(18)19-15/h8-9,11-12,17H,4-7H2,1-3H3/t8-,9-,11+,12-,14-,15-/m0/s1
Calculated Properties
ALogP:
1.694 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008382
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
Nardosinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.