SCS-C001299
hyrfarnediol A
Pathway: Terpenoids
Superclass: Meroterpenoids
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
Hyrtios sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Hyrtios
Species
NA
Yongxing Island
DOI:
10.3390/md22040184
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
372.5 Da
Threshold ≤ 500
ALogP
5.85
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H32O4
Molecular Weight:
372.5000 Da
SMILES:
COC(=O)c1cc(O)c(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1
InChIKey:
UYZQMCCDKPBAJX-VZRGJMDUSA-N
InChI:
InChI=1S/C23H32O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-20(23(26)27-5)15-21(24)22(19)25/h8,10,12,14-15,24-25H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
Calculated Properties
ALogP:
5.846 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
9
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4348 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001299
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | HCT-116 human colorectal cancer cells | 41.6 ± 3.8 μM | 10.3390/md22040184 Marine Drugs |