SCS-C004016

clavirolide B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

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/np50074a005 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 Da

Threshold ≤ 500

ALogP

4.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O3

Molecular Weight:

316.4410 Da

SMILES:

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

InChIKey:

                        ONFCMUHTPSEVNW-HINOFURSSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/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/h5,13,17-18H,6-11H2,1-4H3/b12-5+/t13-,17-,18+,20-/m1/s1

Calculated Properties

ALogP:

4.370 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004016

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD5096

Biological Activity Data

No bioactivity data available for this compound.

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