SCS-C006883

sarcoelegan B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton elegans (NA)

Original source name: Sarcophyton elegans | S. elegans | Sarcophyton elegans Moser

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

Xisha Islands · 112°01′ E, 16°20′ N

DOI: 10.1016/j.phytochem.2022.113578 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.5 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H36O5

Molecular Weight:

368.5140 Da

SMILES:

CO[C@@]1(C)/C=C/[C@]2(O)CC[C@@](C)(OC[C@]2(C)O)[C@H](O)CC/C(C)=C/CC1

InChIKey:

                        HWQPSTWNWAQSAK-QOSOCARDSA-N
                        
                    

InChI:

InChI=1S/C21H36O5/c1-16-7-6-10-18(2,25-5)11-13-21(24)14-12-19(3,17(22)9-8-16)26-15-20(21,4)23/h7,11,13,17,22-24H,6,8-10,12,14-15H2,1-5H3/b13-11+,16-7+/t17-,18-,19-,20+,21+/m1/s1

Calculated Properties

ALogP:

2.880 lipophilicity

TPSA:

79.15 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-C006883

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

No bioactivity data available for this compound.

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