SCS-C003446

sarcophytrol N

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Sarcophyton trocheliophorum (NA)

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

Yalong Bay

DOI: 10.1038/srep46584 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.5 Da

Threshold ≤ 500

ALogP

3.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H36O4

Molecular Weight:

352.5150 Da

SMILES:

COC(C)(C)[C@@]12/C=C/[C@@](C)(O)CC/C=C(\C)CC[C@H](O)[C@@](C)(CC1)O2

InChIKey:

                        CHALLPMOTDQGLN-FECIDMEPSA-N
                        
                    

InChI:

InChI=1S/C21H36O4/c1-16-8-7-11-19(4,23)12-14-21(18(2,3)24-6)15-13-20(5,25-21)17(22)10-9-16/h8,12,14,17,22-23H,7,9-11,13,15H2,1-6H3/b14-12+,16-8+/t17-,19-,20+,21+/m0/s1

Calculated Properties

ALogP:

3.908 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8095 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003446

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: CMNPD29660

Biological Activity Data

No bioactivity data available for this compound.

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