SCS-C003804
endronpholide I
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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
Dendronephthya sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Dendronephthya
Species
NA
Sanya Bay
DOI:
10.1021/np800003w
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.5 Da
Threshold ≤ 500
ALogP
1.94
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H36O8
Molecular Weight:
428.5220 Da
SMILES:
C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(O)[C@H](O)C1
InChIKey:
INBOQUCRMWYRMZ-DESGBWMDSA-N
InChI:
InChI=1S/C22H36O8/c1-13(19(25)26)15-6-9-21(4,28)17-8-11-22(5,30-17)18(29-14(2)23)7-10-20(3,27)16(24)12-15/h15-18,24,27-28H,1,6-12H2,2-5H3,(H,25,26)/t15-,16-,17+,18+,20+,21-,22+/m1/s1
Calculated Properties
ALogP:
1.940 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003804
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.