SCS-C002201
Clavudiol C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Dolabellane diterpenoids
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
Clavularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Clavulariidae
Genus
Clavularia
Species
NA
Xisha Islands
2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.0 Da
Threshold ≤ 500
ALogP
4.54
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O2
Molecular Weight:
304.0000 Da
SMILES:
C=C1CCC=C(C)C[C@H](O)[C@@H]2C(C(C)(C)O)=CC[C@@]2(C)CC1
InChIKey:
SMJGGEBBGUMUQC-CMKODMSKSA-N
InChI:
InChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8,10,17-18,21-22H,1,6-7,9,11-13H2,2-5H3/t17-,18-,20+/m0/s1
Calculated Properties
ALogP:
4.537 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002201
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Dolabellane 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 |
|---|---|---|---|---|
| Antitumor | inhibition_percent | K562, HeLa, A-549 tumor cell lines | 65.13 % | — |