SCS-C003396

locrassumin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane 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

376.5 Da

Threshold ≤ 500

ALogP

4.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O5

Molecular Weight:

376.4930 Da

SMILES:

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

InChIKey:

                        OQZOTIXASJTXOV-NWLWGKEWSA-N
                        
                    

InChI:

InChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9+,17-7+,18-11-/t19-,22-/m1/s1

Calculated Properties

ALogP:

4.279 lipophilicity

TPSA:

65.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003396

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: CMNPD28178

Biological Activity Data

No bioactivity data available for this compound.

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