SCS-C004459

dihydrobipolaroxin

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

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: 10.3390/molecules21040473 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

0.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O4

Molecular Weight:

264.3210 Da

SMILES:

C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C

InChIKey:

                        XJAZBGUDRZAOHM-OBCWZRDOSA-N
                        
                    

InChI:

InChI=1S/C15H20O4/c1-9(7-16)15(19)8-14(3)10(2)12(17)5-4-11(14)6-13(15)18/h4-6,10,12,16-17,19H,1,7-8H2,2-3H3/t10-,12-,14+,15+/m0/s1

Calculated Properties

ALogP:

0.738 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004459

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27367

Biological Activity Data

No bioactivity data available for this compound.

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