SCS-C007766

hatsusamide C

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains

Chemical Structure

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Source Information

Penicillium steckii (Penicillium)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium steckii

South China Sea · 21.235 N, 110.451 E

DOI: 10.1002/cbdv.202501797 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

783.0 Da

Threshold ≤ 500

ALogP

5.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, ALogP, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C40H50N2O10S2

Molecular Weight:

782.9780 Da

SMILES:

COc1ccc([C@H]2SS[C@@]34C[C@]5(O)[C@H](OC(=O)/C=C/C=C/C[C@@H]6[C@H]7[C@H](C)C[C@H](C)C[C@@H]7C=C[C@@H]6C)C=C[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC

InChIKey:

                        LNMAQFADIMHTEB-YYVBPCEWSA-N
                        
                    

InChI:

InChI=1S/C40H50N2O10S2/c1-21-18-23(3)31-24(19-21)13-12-22(2)25(31)10-8-7-9-11-30(44)51-29-17-15-27(43)36-39(29,48)20-40-38(47)41(4)32(37(46)42(40)52-36)35(53-54-40)26-14-16-28(49-5)34(50-6)33(26)45/h7-9,11-17,21-25,27,29,31-32,35-36,43,45,48H,10,18-20H2,1-6H3/b8-7+,11-9+/t21-,22-,23+,24-,25-,27+,29+,31-,32+,35+,36-,39-,40+/m0/s1

Calculated Properties

ALogP:

5.112 lipophilicity

TPSA:

155.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (1 aromatic)

Chiral Centers:

Fsp³:

0.5750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007766

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains

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	NF-κB	14.16–16.32 μM	10.1002/cbdv.202501797 Chemistry & Biodiversity

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