SCS-C003822
reticulolide
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane 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
Annella reticulata
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Annella
Species
Annella reticulata
Sanya Bay
DOI:
10.1016/j.bse.2007.06.003
· Biochemical Systematics and Ecology
Drug-likeness (Lipinski Ro5)
Molecular Weight
527.0 Da
Threshold ≤ 500
ALogP
3.01
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H35ClO9
Molecular Weight:
527.0100 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(CCl)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIKey:
OYGARGGOZSXWTL-XDJFVYGLSA-N
InChI:
InChI=1S/C26H35ClO9/c1-13-7-9-19(33-15(3)28)25(6)20(34-16(4)29)10-8-18(12-27)11-21-26(32,14(2)24(31)36-21)23(22(13)25)35-17(5)30/h11,14,19-23,32H,1,7-10,12H2,2-6H3/b18-11+/t14-,19-,20-,21-,22+,23-,25+,26-/m0/s1
Calculated Properties
ALogP:
3.006 lipophilicity
TPSA:
125.43 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003822
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Briarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.