SCS-C006909

aspertermeroterpene E

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids Glycoside

Chemical Structure

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Source Information

Aspergillus terreus GZU-31-1 (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus terreus

South China Sea

DOI: 10.1016/j.phytochem.2024.113983 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

532.6 Da

Threshold ≤ 500

ALogP

2.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H36O10

Molecular Weight:

532.5860 Da

SMILES:

C=C1[C@@H](OC(C)=O)[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3C(=O)[C@]3(O)OC4=C(C)OC(=O)[C@@]1(C)[C@]4(C(=O)OC)[C@]23C

InChIKey:

                        RMKRPIGXWOUEPT-JSGPGHESSA-N
                        
                    

InChI:

InChI=1S/C28H36O10/c1-12-16(37-14(3)29)17-24(6)11-10-15(30)23(4,5)18(24)19(31)28(34)26(17,8)27(22(33)35-9)20(38-28)13(2)36-21(32)25(12,27)7/h15-18,30,34H,1,10-11H2,2-9H3/t15-,16-,17+,18-,24+,25+,26+,27+,28+/m1/s1

Calculated Properties

ALogP:

2.169 lipophilicity

TPSA:

145.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006909

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

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
Antifibrotic / Organ protection	inhibition	α-SMA mRNA expression	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2024.113983 Phytochemistry

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