SCS-C005168

excavatolide D

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Briareum stechei (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Briareidae Genus Briareum Species Briareum stechei

Nanwan, Pingtung

DOI: 10.1021/np970553w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

524.6 Da

Threshold ≤ 500

ALogP

0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C26H36O11

Molecular Weight:

524.5630 Da

SMILES:

CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1O

InChIKey:

                        CFPXJIULHDSQCG-IARQLFTPSA-N
                        
                    

InChI:

InChI=1S/C26H36O11/c1-11-8-17(33-13(3)27)21(31)24(6)18(34-14(4)28)10-16(30)12(2)20(24)22(35-15(5)29)26-19(9-11)36-23(32)25(26,7)37-26/h9,12,16-22,30-31H,8,10H2,1-7H3/b11-9-/t12-,16-,17-,18-,19-,20+,21+,22+,24-,25-,26-/m0/s1

Calculated Properties

ALogP:

0.969 lipophilicity

TPSA:

158.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005168

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: CMNPD9922

Biological Activity Data

No bioactivity data available for this compound.

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