SCS-C002774

spiculisporic acid B

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.

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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

Qionghai

DOI: 10.3390/molecules171113175 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

326.4 Da

Threshold ≤ 500

ALogP

3.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O6

Molecular Weight:

326.3890 Da

SMILES:

C=CCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1

InChIKey:

                        RWDDRQIEJMAIIY-DYVFJYSZSA-N
                        
                    

InChI:

InChI=1S/C17H26O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h2,13H,1,3-12H2,(H,19,20)(H,21,22)/t13-,17+/m1/s1

Calculated Properties

ALogP:

3.154 lipophilicity

TPSA:

100.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7059 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002774

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22056

Biological Activity Data

No bioactivity data available for this compound.

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