SCS-C007839
sanyanolide A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Colensane and Clerodane 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
Hexabranchus sanguineus
(NA)
Original source name: Hexabranchus sanguineus | H. sanguineus
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
· -20 m
DOI:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
316.4 Da
Threshold ≤ 500
ALogP
4.06
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O3
Molecular Weight:
316.4410 Da
SMILES:
C[C@@H]1CC[C@]23C[C@@]2(C)C(=O)CC[C@H]3[C@]1(C)CCC1=CC(=O)OC1
InChIKey:
IVQOZSOGFWWPEQ-CPTPYTJZSA-N
InChI:
InChI=1S/C20H28O3/c1-13-6-9-20-12-19(20,3)16(21)5-4-15(20)18(13,2)8-7-14-10-17(22)23-11-14/h10,13,15H,4-9,11-12H2,1-3H3/t13-,15+,18-,19+,20-/m1/s1
Calculated Properties
ALogP:
4.061 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007839
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Colensane and Clerodane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.