SCS-C006523
xishaklyane B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane 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
Klyxum molle
(NA)
Original source name: Klyxum molle | K. molle
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Klyxum
Species
Klyxum molle
South China Sea
· -20 m
DOI:
10.3390/md21060362
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.44
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C=C[C@@]1(C)CC[C@H]([C@@](C)(O)/C=C/C=C(C)C)C[C@@H]1C(=C)C
InChIKey:
DACQVPGYLJFRGU-AEYVTWIGSA-N
InChI:
InChI=1S/C20H32O/c1-8-19(6)13-11-17(14-18(19)16(4)5)20(7,21)12-9-10-15(2)3/h8-10,12,17-18,21H,1,4,11,13-14H2,2-3,5-7H3/b12-9+/t17-,18+,19-,20-/m0/s1
Calculated Properties
ALogP:
5.444 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006523
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.