SCS-C008373
tasihalide C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Gersemiane 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
Spongia officinalis
(Spongia officinalis var. ceylonica)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Spongiidae
Genus
Spongia
Species
Spongia officinalis
South China Sea
· shallow water
DOI:
10.1021/acs.joc.4c02689
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
569.3 Da
Threshold ≤ 500
ALogP
4.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H34BrIO4
Molecular Weight:
569.3180 Da
SMILES:
CC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H](O)C[C@H]2Br)[C@H]2[C@H]1[C@@]1(C)CC[C@@H]2[C@@](C)(CI)O1
InChIKey:
HLDCIEPDVDVGDZ-ZPAZSWSRSA-N
InChI:
InChI=1S/C22H34BrIO4/c1-11-14(26)8-16(23)20(3)9-15(27-12(2)25)19-17(18(11)20)13-6-7-21(19,4)28-22(13,5)10-24/h11,13-19,26H,6-10H2,1-5H3/t11-,13+,14-,15+,16-,17+,18+,19+,20+,21-,22-/m1/s1
Calculated Properties
ALogP:
4.734 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
5
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008373
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Gersemiane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.