SCS-C006977

21-O-deacetyl-L-696,474

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

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Source Information

Acremonium implicatum (NA)

Original source name: Acremonium implicatum | A. implicatum

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Sarocladiaceae Genus Sarocladium Species Sarocladium implicatum

Nansha Islands · 9°39′29.75" N, 112°59′09.84" E

DOI: 10.1016/j.phytochem.2025.114655 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

435.6 Da

Threshold ≤ 500

ALogP

4.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H37NO3

Molecular Weight:

435.6080 Da

SMILES:

C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C/[C@@H](C)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O

InChIKey:

                        CZWPJPMFISENGB-MCQWGARUSA-N
                        
                    

InChI:

InChI=1S/C28H37NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-26,30-31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18+,19+,22-,23-,24+,25-,26+,28+/m0/s1

Calculated Properties

ALogP:

4.052 lipophilicity

TPSA:

69.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5357 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006977

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Cytochalasan alkaloids

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
Anti-inflammatory	IC50	nitric oxide production	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2025.114655 Phytochemistry

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