SCS-C003425

locrassumin C

Pathway: Terpenoids Superclass: Diterpenoids Class: Tetracyclic diterpenoids

Chemical Structure

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Source Information

Lobophytum crassum (soft coral)

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

Sanya Meishan

DOI: 10.3390/md14060111 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

394.5 Da

Threshold ≤ 500

ALogP

2.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O6

Molecular Weight:

394.5080 Da

SMILES:

COC(=O)[C@@]12CCC(C(C)C)=C[C@H]1[C@@]1(C(=O)OC)CC[C@@H](O)[C@@](C)(O)CC[C@H]21

InChIKey:

                        CVPALXWAMDMLNG-MBSGBTIZSA-N
                        
                    

InChI:

InChI=1S/C22H34O6/c1-13(2)14-6-10-21(18(24)27-4)15-7-9-20(3,26)17(23)8-11-22(15,16(21)12-14)19(25)28-5/h12-13,15-17,23,26H,6-11H2,1-5H3/t15-,16-,17-,20+,21-,22-/m1/s1

Calculated Properties

ALogP:

2.613 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003425

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Tetracyclic diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28179

Biological Activity Data

No bioactivity data available for this compound.

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