SCS-C002451
2,2'-oxodibis(1,4-di-tert-butylbenzene)
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
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
Stylophora pistilata
(stony coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleractinia
Family
Pocilloporidae
Genus
Stylophora
Species
Stylophora pistillata
Meiji Reef
Marine Drugs, 2020, 39(2), 77-85. DOI: 10.13400/j.cnki.cjmd.2020.02.011.
Drug-likeness (Lipinski Ro5)
Molecular Weight
394.3 Da
Threshold ≤ 500
ALogP
8.67
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H42O
Molecular Weight:
394.3200 Da
SMILES:
CC(C)(C)c1ccc(C(C)(C)C)c(Oc2cc(C(C)(C)C)ccc2C(C)(C)C)c1
InChIKey:
LXOLPNDPOPQPQN-UHFFFAOYSA-N
InChI:
InChI=1S/C28H42O/c1-25(2,3)19-13-15-21(27(7,8)9)23(17-19)29-24-18-20(26(4,5)6)14-16-22(24)28(10,11)12/h13-18H,1-12H3
Calculated Properties
ALogP:
8.669 lipophilicity
TPSA:
9.23 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002451
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
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 | — | K562; BEL-7402; SGC-7901; A549; Hela | No cytotoxic activity | — |