SCS-C003929
chabrolin A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Sacculatane 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
Clavularia viridis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Clavulariidae
Genus
Clavularia
Species
Clavularia viridis
Xisha Islands
DOI:
10.3390/md15120392
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.26
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:
CC(C)=CCC[C@@]1(C)C/C=C2\C[C@](C)(CC[C@@H]2O)[C@H]2C[C@@H]21
InChIKey:
PFYLUYIXVNUAAL-ODGLSYRXSA-N
InChI:
InChI=1S/C20H32O/c1-14(2)6-5-9-19(3)10-7-15-13-20(4,11-8-18(15)21)17-12-16(17)19/h6-7,16-18,21H,5,8-13H2,1-4H3/b15-7+/t16-,17-,18-,19-,20-/m0/s1
Calculated Properties
ALogP:
5.256 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003929
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Sacculatane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.