SCS-C000872
Nanolobatin B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Xeniaphyllane 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
Sarcophyton infundibuliforme
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton infundibuliforme
Ximao Island
DOI:
10.1021/acs.orglett.8b00842
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.4 Da
Threshold ≤ 500
ALogP
3.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O3
Molecular Weight:
318.4000 Da
SMILES:
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)/C=C/C(C)(C)O
InChIKey:
ZADUJBOYWSBTGW-JQVHTRMZSA-N
InChI:
InChI=1S/C20H30O3/c1-13-6-7-17-20(5,23-17)11-8-15-14(13)12-19(15,4)16(21)9-10-18(2,3)22/h9-10,14-15,17,22H,1,6-8,11-12H2,2-5H3/b10-9+/t14-,15-,17-,19-,20-/m0/s1
Calculated Properties
ALogP:
3.813 lipophilicity
TPSA:
49.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000872
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Xeniaphyllane diterpenoids
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 |
|---|---|---|---|---|
| Other specified activity | inhibition_percent | ConA-induced T lymphocyte | 36.32 % | 10.1021/acs.orglett.8b00842 Organic Letters |