SCS-C003957

clavirolide A

Pathway: Terpenoids

Chemical Structure

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Source Information

Clavularia viridis (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species Clavularia viridis

Xisha Islands

DOI: 10.1021/jo00007a019 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.4 Da

Threshold ≤ 500

ALogP

3.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O4

Molecular Weight:

332.4400 Da

SMILES:

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

InChIKey:

                        JVYXSCVDLGVIRM-NOYREHSQSA-N
                        
                    

InChI:

InChI=1S/C20H28O4/c1-12-5-7-19(4)8-6-16-14(3)18(22)24-17(20(16,19)23)11-13(2)10-15(21)9-12/h5,13,17,23H,6-11H2,1-4H3/b12-5+/t13-,17-,19-,20-/m1/s1

Calculated Properties

ALogP:

3.485 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003957

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD5095

Biological Activity Data

No bioactivity data available for this compound.

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