SCS-C004575

territrem D

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Triketide meroterpenoids

Chemical Structure

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

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

South China Sea

DOI: 10.3390/md12126113 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

512.6 Da

Threshold ≤ 500

ALogP

3.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H32O9

Molecular Weight:

512.5550 Da

SMILES:

COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(O)c1OC

InChIKey:

                        URGMJTWQYIQDDO-JUDWXZBOSA-N
                        
                    

InChI:

InChI=1S/C28H32O9/c1-24(2)8-7-21(30)26(4)27(24,32)10-9-25(3)28(26,33)14-16-19(37-25)13-18(36-23(16)31)15-11-17(29)22(35-6)20(12-15)34-5/h7-8,11-13,29,32-33H,9-10,14H2,1-6H3/t25-,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

3.151 lipophilicity

TPSA:

135.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004575

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24600

Biological Activity Data

No bioactivity data available for this compound.

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