SCS-C002204

Clavudiol A

Pathway: Terpenoids Superclass: Diterpenoids Class: Dolabellane 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.

Download: SDF SMILES

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

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

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)C2=C(C(C)(C)O)CC[C@@]2(C)CC1

InChIKey:

                        WPTZTZBRNZZGLM-YLJYHZDGSA-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/h8,17,21-22H,1,6-7,9-13H2,2-5H3/t17-,20-/m1/s1

Calculated Properties

ALogP:

4.681 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002204

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Dolabellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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, HL-60 tumor cell lines	50.49 %	—

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