SCS-C001668

sarcophytol T

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia scabra (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia scabra

Xigu Island

DOI: 10.1016/j.bmc.2019.06.030 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C/C1=C\CC[C@](C)(O)/C=C/[C@](O)(C(C)C)CC/C(C)=C/CC1

InChIKey:

                        NUOXLOLARGRCGE-XJBVFJIMSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-16(2)20(22)13-11-18(4)9-6-8-17(3)10-7-12-19(5,21)14-15-20/h9-10,14-16,21-22H,6-8,11-13H2,1-5H3/b15-14+,17-10+,18-9+/t19-,20-/m0/s1

Calculated Properties

ALogP:

4.928 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001668

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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