SCS-C006634

meijicrassolin D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Sarcophyton crassocaule (NA)

Original source name: Sarcophyton crassocaule | S. crassocaule

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton crassocaule

South China Sea · -20 m

DOI: 10.3390/md22120536 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

5.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H36O3

Molecular Weight:

348.5270 Da

SMILES:

CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C=C(/C(C)C)CC[C@@]1(C)O

InChIKey:

                        IEOHMVZIGMAOGS-VJXXJPDBSA-N
                        
                    

InChI:

InChI=1S/C22H36O3/c1-16(2)20-12-10-17(3)8-7-9-18(4)11-13-21(25-19(5)23)22(6,24)15-14-20/h9-10,12,16,21,24H,7-8,11,13-15H2,1-6H3/b17-10+,18-9+,20-12+/t21-,22+/m0/s1

Calculated Properties

ALogP:

5.498 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006634

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

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
Anti-inflammatory	—	nitric oxide generation	75.6–80.4 μM	10.3390/md22120536 Marine Drugs

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