SCS-C007558

acremocholone

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids | Stigmastane steroids

Chemical Structure

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Source Information

Acremonium sp. (associated with Ciocalypta sp. sponge) NBUF 150 (NA)

Original source name: Acremonium sp. NBUF150 (isolated from Ciocalypta sp. sponge)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Acremonium Species Acremonium sp. NBUF150

South China Sea · 70 m

DOI: 10.1002/cbdv.202200028 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.7 Da

Threshold ≤ 500

ALogP

6.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O4

Molecular Weight:

470.6940 Da

SMILES:

C=C(C(C)C)[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O

InChIKey:

                        BZLWREWSUNRFKK-IXKVAXHASA-N
                        
                    

InChI:

InChI=1S/C30H46O4/c1-17(2)19(4)27(34-20(5)31)14-18(3)23-8-9-24-28-25(11-13-30(23,24)7)29(6)12-10-22(32)15-21(29)16-26(28)33/h16-18,22-25,27-28,32H,4,8-15H2,1-3,5-7H3/t18-,22+,23-,24+,25+,27+,28+,29+,30-/m1/s1

Calculated Properties

ALogP:

6.275 lipophilicity

TPSA:

63.60 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-C007558

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids Stigmastane steroids

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
Antibacterial	MIC	Vibrio scophthalmi	8.0 μg/mL	10.1002/cbdv.202200028 Chemistry & Biodiversity
Antibacterial	MIC	Vibrio shilonii	8.0 μg/mL	10.1002/cbdv.202200028 Chemistry & Biodiversity
Antibacterial	MIC	Vibrio brasiliensis	8.0 μg/mL	10.1002/cbdv.202200028 Chemistry & Biodiversity

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