SCS-C002846
19-hydroxypolyfibrospongol
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
Dysidea arenaria
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea arenaria
Hainan Island
DOI:
10.3390/molecules13061275
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
418.5 Da
Threshold ≤ 500
ALogP
4.21
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O6
Molecular Weight:
418.5300 Da
SMILES:
C=C1CCC[C@H]2[C@](CO)(Cc3cc(C(=O)OC)c(O)c(OC)c3O)[C@@H](C)CC[C@]12C
InChIKey:
OCWZNLRJXQMHGG-IWFYKTFHSA-N
InChI:
InChI=1S/C24H34O6/c1-14-7-6-8-18-23(14,3)10-9-15(2)24(18,13-25)12-16-11-17(22(28)30-5)20(27)21(29-4)19(16)26/h11,15,18,25-27H,1,6-10,12-13H2,2-5H3/t15-,18+,23+,24-/m0/s1
Calculated Properties
ALogP:
4.207 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002846
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.