SCS-C002206

Clavirolide C

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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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

318.4 Da

Threshold ≤ 500

ALogP

4.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O3

Molecular Weight:

318.4000 Da

SMILES:

CC1=C2CC[C@@]3(C)CC[C@H](C)CC(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23

InChIKey:

                        YPAYJFSZNKIHQZ-FPRUZAOXSA-N
                        
                    

InChI:

InChI=1S/C20H30O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h12-13,17-18H,5-11H2,1-4H3/t12-,13+,17+,18-,20+/m0/s1

Calculated Properties

ALogP:

4.450 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002206

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

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	HL-60, A-549 tumor cell lines	30.45 %	—

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