SCS-C001301
dictyoceratin C
Pathway: Terpenoids
Superclass: Sesquiterpenoids
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/md22040186
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
356.5 Da
Threshold ≤ 500
ALogP
5.52
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H32O3
Molecular Weight:
356.5000 Da
SMILES:
C=C1CCC[C@H]2[C@](C)(Cc3cc(C(=O)OC)ccc3O)[C@@H](C)CC[C@]12C
InChIKey:
WNSIKCDGFAFGBP-DQOBCGMHSA-N
InChI:
InChI=1S/C23H32O3/c1-15-7-6-8-20-22(15,3)12-11-16(2)23(20,4)14-18-13-17(21(25)26-5)9-10-19(18)24/h9-10,13,16,20,24H,1,6-8,11-12,14H2,2-5H3/t16-,20+,22+,23+/m0/s1
Calculated Properties
ALogP:
5.520 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.6087 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001301
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
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 | 37.3 ± 3.3 μM | 10.3390/md22040186 Marine Drugs |