SCS-C001421
Dysivillosin A
Pathway: Terpenoids
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 villosa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea villosa
Yongxing Island
DOI:
10.1038/s41598-017-04021-z
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
407.2 Da
Threshold ≤ 500
ALogP
5.79
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H33NO3
Molecular Weight:
407.2460 Da
SMILES:
CC1=CCC[C@H]2[C@](C)(Cc3cc(O)c(-c4ccc[nH]c4=O)cc3O)[C@@H](C)CC[C@]12C
InChIKey:
GMNLYZMBIUXKNI-SJCIARIUSA-N
InChI:
InChI=1S/C26H33NO3/c1-16-7-5-9-23-25(16,3)11-10-17(2)26(23,4)15-18-13-22(29)20(14-21(18)28)19-8-6-12-27-24(19)30/h6-8,12-14,17,23,28-29H,5,9-11,15H2,1-4H3,(H,27,30)/t17-,23+,25+,26+/m0/s1
Calculated Properties
ALogP:
5.794 lipophilicity
TPSA:
73.32 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
4
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001421
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Immunomodulatory / Anti-allergic | — | RBL-2H3 cells | 8.2 μM | 10.1038/s41598-017-04021-z Scientific Reports |