SCS-C004830

asperterpenol B

Pathway: Terpenoids

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.1021/ol401005j · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.6 Da

Threshold ≤ 500

ALogP

5.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H42O2

Molecular Weight:

374.6090 Da

SMILES:

C/C1=C2\C[C@@H](O)[C@H](C)[C@@H]2[C@@H](O)[C@@]2(C)CC[C@]3(C)CCC(C)(C)C[C@H]3[C@@H]2CC1

InChIKey:

                        GPHBRZAMTODMIC-GNFWMDORSA-N
                        
                    

InChI:

InChI=1S/C25H42O2/c1-15-7-8-18-19-14-23(3,4)9-10-24(19,5)11-12-25(18,6)22(27)21-16(2)20(26)13-17(15)21/h16,18-22,26-27H,7-14H2,1-6H3/b17-15-/t16-,18-,19-,20+,21-,22+,24-,25-/m0/s1

Calculated Properties

ALogP:

5.723 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004830

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23559

Biological Activity Data

No bioactivity data available for this compound.

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