SCS-C003093

sarcophydiol

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Sarcophyton sp. (soft coral)

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

Hainan Island

DOI: 10.1039/b502792f · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.5 Da

Threshold ≤ 500

ALogP

3.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O4

Molecular Weight:

334.4560 Da

SMILES:

CC1=C2CC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/C2OC1=O

InChIKey:

                        BOERTAMGLQYYOW-LMNXMQKLSA-N
                        
                    

InChI:

InChI=1S/C20H30O4/c1-13-6-5-7-14(2)12-17-16(15(3)19(22)24-17)10-11-20(4,23)18(21)9-8-13/h6,12,17-18,21,23H,5,7-11H2,1-4H3/b13-6+,14-12+/t17?,18-,20-/m0/s1

Calculated Properties

ALogP:

3.587 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003093

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: CMNPD14475

Biological Activity Data

No bioactivity data available for this compound.

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