SCS-C000212

harziane

Pathway: Terpenoids Superclass: Diterpenoids Class: Taxane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Trichoderma harzianum (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma harzianum

South China Sea

DOI: 10.1038/s41598-019-49778-7 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

3.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.5000 Da

SMILES:

CC1=C2[C@H](O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C

InChIKey:

                        CPAOSCNVALWAGK-YKVXWXDXSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-16,21-22H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,19+,20-/m1/s1

Calculated Properties

ALogP:

3.917 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000212

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Taxane diterpenoids

Glycoside:

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
Plant / Agricultural	—	seedling growth of amaranth and lettuce	200 ppm (phytotoxic to amaranth/lettuce)	10.1038/s41598-019-49778-7 Scientific Reports

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