SCS-C002273

11-deoxydiaporthein A

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

Chemical Structure

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Source Information

Eutypella scoparia (Bastoid fusarium polycoper)

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

South China Sea · -139m · 18°42.878′N,111°2.797′E

Chinese Traditional and Herbal Drugs, 2011, 42(3), 432-436.

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.4 Da

Threshold ≤ 500

ALogP

1.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O5

Molecular Weight:

350.4000 Da

SMILES:

C=C[C@]1(C)C=C2[C@@H](O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]43O)[C@@]2(O)CC1

InChIKey:

                        BGGZYIXXXYYDAY-YJKDXWGCSA-N
                        
                    

InChI:

InChI=1S/C20H30O5/c1-5-16(4)9-10-18(22)13(11-16)14(21)19(23)20(24)15(2,3)7-6-8-17(18,20)12-25-19/h5,11,14,21-24H,1,6-10,12H2,2-4H3/t14-,16+,17+,18-,19-,20-/m1/s1

Calculated Properties

ALogP:

1.651 lipophilicity

TPSA:

90.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002273

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pimarane and Isopimarane diterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	—	no obvious cytotoxicity	—

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