SCS-C004069

clavudiol A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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

290.4 Da

Threshold ≤ 500

ALogP

4.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H30O2

Molecular Weight:

290.4470 Da

SMILES:

C=C1CC/C=C(\C)C[C@@H](O)C2=C(C(C)(C)O)CCC2CC1

InChIKey:

                        IMEVLBJYKJULSB-HAHCDFJJSA-N
                        
                    

InChI:

InChI=1S/C19H30O2/c1-13-6-5-7-14(2)12-17(20)18-15(9-8-13)10-11-16(18)19(3,4)21/h7,15,17,20-21H,1,5-6,8-12H2,2-4H3/b14-7+/t15?,17-/m1/s1

Calculated Properties

ALogP:

4.291 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6842 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004069

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD5100

Biological Activity Data

No bioactivity data available for this compound.

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