SCS-C007837
sanyanolide D
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
320.5 Da
Threshold ≤ 500
ALogP
4.40
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O3
Molecular Weight:
320.4730 Da
SMILES:
C[C@@H]1CC[C@]23C[C@@]2(C)CCC[C@H]3[C@]1(C)CC/C(=C\C(=O)O)CO
InChIKey:
BYXKMTVNVFWMHJ-XFPOCKMBSA-N
InChI:
InChI=1S/C20H32O3/c1-14-6-10-20-13-18(20,2)8-4-5-16(20)19(14,3)9-7-15(12-21)11-17(22)23/h11,14,16,21H,4-10,12-13H2,1-3H3,(H,22,23)/b15-11+/t14-,16+,18-,19-,20-/m1/s1
Calculated Properties
ALogP:
4.403 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007837
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.