SCS-C007847
16-hydroxy-ent-labda-7,13-diene-15-oic lactone
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Labdane 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
Chelonaplysilla sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dendroceratida
Family
Darwinellidae
Genus
Chelonaplysilla
Species
Chelonaplysilla sp.
South China Sea
· -20 m
DOI:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.5 Da
Threshold ≤ 500
ALogP
5.05
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
302.4580 Da
SMILES:
CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1
InChIKey:
DVCPCCPPWBALGF-HLIPFELVSA-N
InChI:
InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h6,12,16-17H,5,7-11,13H2,1-4H3/t16-,17-,20+/m1/s1
Calculated Properties
ALogP:
5.049 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007847
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Labdane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.