SCS-C004916

dihydrobipolaroxin D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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

262.3 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O4

Molecular Weight:

262.3050 Da

SMILES:

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

InChIKey:

                        DEFKUIXWKCWKST-COLVAYQJSA-N
                        
                    

InChI:

InChI=1S/C15H18O4/c1-9(7-16)15(19)8-14(3)10(2)12(17)5-4-11(14)6-13(15)18/h4-6,10,16,19H,1,7-8H2,2-3H3/t10-,14+,15+/m0/s1

Calculated Properties

ALogP:

0.947 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004916

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: CMNPD27370

Biological Activity Data

No bioactivity data available for this compound.

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