SCS-C000993

lobophytrol B

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Lobophytum catalai (NA)

Original source name: Lobophytum catalai Tixier-Durivault | L. catalai

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum catalai

Offshore Hainan Island · -15 m · 18°15′ N, 109°30′ E

DOI: 10.3390/md22010050 · Marine Drugs

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

South China Sea

DOI: 10.1016/j.fitote.2018.12.003 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.5 Da

Threshold ≤ 500

ALogP

2.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H36O4

Molecular Weight:

340.5040 Da

SMILES:

CC(C)/C1=C/[C@H]2[C@@H](CC[C@]2(C)O)[C@@](C)(O)CC[C@H](O)[C@@](C)(O)CC1

InChIKey:

                        DONXUCGHGPHTAA-ROGVHFFASA-N
                        
                    

InChI:

InChI=1S/C20H36O4/c1-13(2)14-6-9-20(5,24)17(21)8-11-18(3,22)15-7-10-19(4,23)16(15)12-14/h12-13,15-17,21-24H,6-11H2,1-5H3/b14-12+/t15-,16+,17+,18+,19+,20+/m1/s1

Calculated Properties

ALogP:

2.783 lipophilicity

TPSA:

80.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000993

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
Antibacterial	MIC	Streptococcus parauberis KSP28	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md22010050 Marine Drugs

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