SCS-C007679

(2R,3S)-2,3-butanediol

Pathway: Fatty acids Superclass: Fatty acyls Class: Fatty alcohols

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

Penicillium sp. SCSIO sof101 (soft coral-derived fungus)

Original source name: Penicillium sp. sof101

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium sp. SCSIO SOF101

South China Sea · 2448 m | 2248 m

DOI: 10.1002/cbdv.202402685 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

90.1 Da

Threshold ≤ 500

ALogP

-0.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C4H10O2

Molecular Weight:

90.1220 Da

SMILES:

C[C@H](O)[C@@H](C)O

InChIKey:

                        OWBTYPJTUOEWEK-ZXZARUISSA-N
                        
                    

InChI:

InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+

Calculated Properties

ALogP:

-0.252 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007679

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyls

NPClassifier Class:

Fatty alcohols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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