SCS-C003120
13-α-acetoxy-2-deacetyljunceellin
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
Junceella fragilis
(sea whip gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella fragilis
Hainan Island
DOI:
10.1002/cbdv.201700053
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
599.0 Da
Threshold ≤ 500
ALogP
1.53
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C28H35ClO12
Molecular Weight:
599.0290 Da
SMILES:
C=C1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](OC(C)=O)[C@@H]2O
InChIKey:
LEOQVZCTIJEHLO-YEVJAFHHSA-N
InChI:
InChI=1S/C28H35ClO12/c1-10-9-17(36-13(4)30)23(38-15(6)32)27(8)18(10)24(39-16(7)33)28-12(3)26(35)40-25(28)19(29)11(2)20(41-28)21(22(27)34)37-14(5)31/h12,17-25,34H,1-2,9H2,3-8H3/t12-,17-,18+,19-,20+,21+,22-,23-,24-,25-,27-,28+/m0/s1
Calculated Properties
ALogP:
1.533 lipophilicity
TPSA:
160.96 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
12
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.6786 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003120
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.