SCS-C000220
craterellin D
Pathway: Terpenoids
Superclass: Diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Lophiostoma sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Lophiostomataceae
Genus
Lophiostoma
Species
NA
South China Sea
DOI:
10.1002/cbdv.201400331
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
378.5 Da
Threshold ≤ 500
ALogP
1.94
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H34O5
Molecular Weight:
378.5000 Da
SMILES:
C=C1[C@@H](O)[C@H]2O[C@@]2(C[C@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H](O)[C@H]1O
InChIKey:
SLQBFUCHHLTGQS-VHOFYHEPSA-N
InChI:
InChI=1S/C22H34O5/c1-11-6-7-14-20(3,4)15(23)8-9-21(14,5)13(11)10-22-18(26)16(24)12(2)17(25)19(22)27-22/h6,13-19,23-26H,2,7-10H2,1,3-5H3/t13-,14-,15-,16-,17+,18+,19+,21+,22-/m0/s1
Calculated Properties
ALogP:
1.936 lipophilicity
TPSA:
93.45 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000220
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.