SCS-C003909

dollfusilin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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Source Information

Ellisella dolfusi (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Ellisella Species Ellisella dolfusi

Xisha Islands

DOI: 10.1080/14786419.2013.827191 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

474.6 Da

Threshold ≤ 500

ALogP

3.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H34O8

Molecular Weight:

474.5500 Da

SMILES:

CC(=O)OC/C1=C/[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1

InChIKey:

                        NESDQNZSMCVXPS-WQTQDNHYSA-N
                        
                    

InChI:

InChI=1S/C26H34O8/c1-14-7-9-23(32-17(4)28)26(6)21(14)12-20-15(2)25(30)34-22(20)11-19(13-31-16(3)27)8-10-24(26)33-18(5)29/h7,11,21-24H,8-10,12-13H2,1-6H3/b19-11+/t21-,22-,23-,24-,26+/m0/s1

Calculated Properties

ALogP:

3.738 lipophilicity

TPSA:

105.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003909

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Briarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25481

Biological Activity Data

No bioactivity data available for this compound.

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