SCS-C004567

scopararane I

Pathway: Terpenoids Superclass: Diterpenoids Class: Pimarane and Isopimarane diterpenoids

Chemical Structure

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Source Information

Eutypella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Diatrypaceae Genus Eutypella Species NA

South China Sea

DOI: 10.1080/14786419.2016.1169418 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

460.6 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H36O7

Molecular Weight:

460.5670 Da

SMILES:

C=C[C@@]1(C)CCC2=C(C(=O)[C@H](O)[C@H]3[C@](C)(COC(=O)C(C)C)[C@H](OC(C)=O)C[C@H]4C[C@]243)[C@H]1O

InChIKey:

                        YVANLSBUDIGWKW-IGIXOFBKSA-N
                        
                    

InChI:

InChI=1S/C26H36O7/c1-7-24(5)9-8-16-18(22(24)30)19(28)20(29)21-25(6,12-32-23(31)13(2)3)17(33-14(4)27)10-15-11-26(15,16)21/h7,13,15,17,20-22,29-30H,1,8-12H2,2-6H3/t15-,17+,20-,21-,22+,24-,25+,26+/m0/s1

Calculated Properties

ALogP:

2.737 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004567

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pimarane and Isopimarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28820

Biological Activity Data

No bioactivity data available for this compound.

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