SCS-C006530
xishaklyane I
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
286.5 Da
Threshold ≤ 500
ALogP
5.46
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O
Molecular Weight:
286.4590 Da
SMILES:
C=C[C@@]1(C)CC[C@H](C2=C[C@@H](C=C(C)C)OC2)C[C@@H]1C(=C)C
InChIKey:
RVLOUEVXPBXTFI-NBYUQASBSA-N
InChI:
InChI=1S/C20H30O/c1-7-20(6)9-8-16(12-19(20)15(4)5)17-11-18(21-13-17)10-14(2)3/h7,10-11,16,18-19H,1,4,8-9,12-13H2,2-3,5-6H3/t16-,18+,19+,20-/m0/s1
Calculated Properties
ALogP:
5.463 lipophilicity
TPSA:
9.23 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006530
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.