SCS-C005006

clavudiol B

Pathway: Terpenoids Superclass: Diterpenoids Class: Dolabellane 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

South China Sea

DOI: 10.1002/cjoc.19920100209 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.54

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:

304.4740 Da

SMILES:

C=C1CC/C=C(\C)C[C@@H](O)[C@@H]2C(C(C)(C)O)=CC[C@@]2(C)CC1

InChIKey:

                        SMJGGEBBGUMUQC-PLLMSKFTSA-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/b15-8+/t17-,18+,20-/m1/s1

Calculated Properties

ALogP:

4.537 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-C005006

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 CMNPD: CMNPD5690

Biological Activity Data

No bioactivity data available for this compound.

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